Methods for crystallizing ERK2 polypeptides

ABSTRACT

The present invention relates to crystals of the ERK2 polypeptide and complexes thereof which are useful, inter alia, for structure assisted drug design.

The present application is a division of U.S. patent application Ser. No. 11/233,581; filed Sep. 23, 2005, now U.S. Pat. No. 7,312,061, which claims the benefit of U.S. provisional patent application No. 60/612,704; filed Sep. 24, 2004, each of which is incorporated herein by reference in its entirety.

FIELD OF THE INVENTION

The present invention relates crystals of ERK2 polypeptides, complexes thereof and methods of synthesis thereof.

BACKGROUND OF THE INVENTION

The protein kinases that constitute mitogen activated protein kinases (MAPK) pathways are currently studied by the pharmaceutical industry because of the central role MAPK modules play in mediating cellular responses to stimuli such as growth factors and cytokines. The MAPK kinases, ERK1 and ERK2, are activated by a phosphorylation signaling cascade in response to hormones and growth factors. Specifically, ERK1 and ERK2 are activated by the kinase MEK1 and MEK2 through dual phosphorylation on conserved threonine and tyrosine residues in the ERK's activation loop. Known oncogenes such as Ras and Raf are upstream activators of ERKs 1 and 2. ERK2 is aberrantly activated in multiple common tumor types, and its inhibition reverses cellular transformation. Hence, there is considerable interest in the role ERK1,2 signaling plays in oncogenic transformation and in targeting ERK1,2 for cancer therapies using small molecules. Structure assisted drug design is a tool used to optimize the success of identifying such therapeutic compounds. However, use of this powerful methodology requires three-dimensional structural information (e.g., as obtained via X-ray diffraction of the target protein). The crystal structure of unphosphorylated ERK2 (Zhang et al., J. Mol. Bio. 233:550-552 (1993); Zhang et al., Nature 367:704-711 (1994); Wang et al., Structure 6(9): 1117-1128 (1998)) and of diphosphorylated ERK2 (Canagarajah et al., Cell 90:859-869 (1997)) was determined. The crystal structure of ERK2 complexed with olomoucine was also determined (Wang et al., Structure 6(9): 1117-1128 (1998)). Nevertheless, there is a need in the art for crystals with which high resolution structural determination can be performed. The present invention addresses this need by providing such crystals.

SUMMARY OF THE INVENTION

The present invention includes new crystal forms of the unphosphorylated, di-phosphorylated and di-thio phosphorylated ERK2. These crystal forms are suitable for structure assisted drug design.

The present invention provides an isolated crystal comprising mouse diphosphorylated Ah₆-ERK2 polypeptide wherein threonine 190 is phosphorylated and tyrosine 192 is phosphorylated (e.g., SEQ ID NO: 5) and an isolated crystal comprising mouse diphosphorylated ERK2 polypeptide (e.g., SEQ ID NO: 6) wherein threonine 183 is phosphorylated and tyrosine 185 is phosphorylated wherein said crystals comprise (a) unit cell dimensions: a=71.710 Å, b=72.076 Å, c=84.466 Å, α=76.119°, β=84.738° γ=80.343°; and (b) Space Group: P1 (number 1). In an embodiment of the invention, the crystal is characterized by structural coordinates comprising a root mean square deviation of conserved residue backbone atoms or alpha carbon atoms of less than about 1.5 Å, 1.0 Å, 0.5 Å or 0.1 Å, when superimposed on backbone atoms or alpha carbon atoms described by structural coordinates of Table 2. In another embodiment, the crystal is characterized by the structural coordinates of Table 2.

The present invention also provides an isolated crystal comprising mouse Ah₆-ERK2 polypeptide (e.g., SEQ ID NO: 5) and an isolated crystal comprising mouse ERK2 polypeptide (e.g., SEQ ID NO: 6) wherein said crystals comprise (a) unit cell dimensions: a=70.611 Å, b=92.158 Å, c=63.735 Å, α=β=γ=90°; and (b) Space Group: P2₁2₁2 (Number 18). In an embodiment of the invention, the crystal is characterized by structural coordinates comprising a root mean square deviation of conserved residue backbone atoms or alpha carbon atoms of less than about 1.5 Å, 1.0 Å, 0.5 Å or 0.1 Å, when superimposed on backbone atoms or alpha carbon atoms described by structural coordinates of Table 1. In an embodiment of the invention, the crystal is characterized by the structural coordinates of Table 1.

The invention also provides an isolated crystal comprising mouse dithiophosphorylated Ah₆-ERK2 polypeptide wherein threonine 190 is thiophosphorylated and tyrosine 192 is thiophosphorylated (e.g., SEQ ID NO: 5) and an isolated crystal comprising mouse dithiophosphorylated ERK2 polypeptide (e.g., SEQ ID NO: 6) wherein threonine 183 is thiophosphorylated and tyrosine 185 is thiophosphorylated wherein said crystals comprise (a) Unit Cell: a=92.892 Å, b=92.892 Å, c=99.829 Å, α=β=90° γ=120°; and (b) Space Group: P3₂21 (number 154). In an embodiment of the invention, the crystal is characterized by structural coordinates comprising a root mean square deviation of conserved residue backbone atoms or alpha carbon atoms of less than about 1.5 Å, 1.0 Å, 0.5 Å or 0.1 Å when superimposed on backbone atoms or alpha carbon atoms described by structural coordinates of Table 3. In an embodiment of the invention, the crystal is characterized by the structural coordinates of Table 3.

The present invention also comprises an isolated crystal comprising mouse Ah₆-ERK2 (e.g., SEQ ID NO: 5) complexed with 1-olomoucine

and an isolated crystal comprising mouse ERK2 (e.g., SEQ ID NO: 6) complexed with 1-olomoucine

comprising (a) Unit Cell: a=70.622 Å, b=92.154 Å, c=63.103 Å, α=β=γ=90°; and (b) Space Group: P2₁2₁2 (Number 18). In an embodiment of the invention, the crystal is characterized by structural coordinates comprising a root mean square deviation of conserved residue backbone atoms or alpha carbon atoms of less than about 1.5 Å, 1.0 Å, 0.5 Å or 0.1 Å when superimposed on backbone atoms or alpha carbon atoms described by structural coordinates of Table 4. In an embodiment of the invention, the crystal is characterized by the structural coordinates of Table 4.

Also provided by the present invention is a method for crystallizing a mouse ERK2 polypeptide or mouse Ah₆-ERK2 polypeptide (e.g., comprising the amino acid sequence of SEQ ID NO: 5 or 6) comprising placing said polypeptide (e.g., wherein the polypeptide was expressed recombinantly, for example, in bacteria) in an aqueous buffered solution comprising from about 1% to about 8% PEG 400 (v/v), about 2.4M ammonium sulfate and a pH of from about 5.5 to about 6.7 (e.g., by the hanging-drop vapor diffusion method). In an embodiment of the invention, the polypeptide is at a concentration of about 5 mg/ml to about 25 mg/ml. In an embodiment, the crystallization is carried out at 22° C. Any crystal produced by any embodiment of the method is also within the scope of the present invention.

The present invention also provides a method for crystallizing a diphosphorylated mouse ERK2 polypeptide, wherein threonine 183 is phosphorylated and tyrosine 185 is phosphorylated or diphosphorylated mouse Ah₆-ERK2 polypeptide wherein threonine 190 is phosphorylated and tyrosine 192 is phosphorylated (e.g., comprising the amino acid sequence of SEQ ID NO: 5 or 6), comprising placing said polypeptide (e.g., wherein the polypeptide was expressed recombinantly, for example, in bacteria) in an aqueous buffered solution of having a pH of from about 5 to about 6.2 and a concentration of from about 5% to about 30% isopropanol (v/v) (e.g., by the hanging-drop vapor diffusion method). In an embodiment of the invention, the polypeptide is at a concentration of about 3 mg/ml to about 25 mg/ml. Any crystal produced by any embodiment of the method is also within the scope of the present invention.

The present invention further provides a method for crystallizing a dithiophosphorylated mouse ERK2 polypeptide, wherein threonine 183 is thiophosphorylated and tyrosine 185 is thiophosphorylated or dithiophosphorylated mouse Ah₆-ERK2, wherein threonine 190 is thiophosphorylated and tyrosine 192 is thiophosphorylated (e.g., comprising the amino acid sequence of SEQ ID NO: 5 or 6), comprising placing said polypeptide (e.g., wherein the polypeptide was expressed recombinantly, for example, in bacteria) in an aqueous buffered solution of having a pH of from about 5 to about 6.2 and a concentration of from about 5% to about 30% isopropanol (v/v) (e.g., by the hanging-drop vapor diffusion method). In an embodiment of the invention, the polypeptide is at a concentration of about 3 mg/ml to about 25 mg/ml. Any crystal produced by any embodiment of the method is also within the scope of the present invention.

Also provided by the present invention is a method for making a crystal comprising mouse ERK2 or mouse Ah₆-ERK2 polypeptide complexed with olomoucine

(e.g., comprising the amino acid sequence of SEQ ID NO: 5 or 6) comprising placing said polypeptide (e.g., wherein the polypeptide was expressed recombinantly, for example, in bacteria) in an aqueous buffered solution comprising from about 1% to about 8% PEG 400 (v/v), about 2.4M ammonium sulfate and a pH of from about 5.5 to about 6.7, crystallizing the polypeptide by the hanging drop vapor diffusion method and soaking said crystal in a solution comprising olomoucine. Any crystal produced by any embodiment of the method is also within the scope of the present invention.

The present invention also provides a computer for producing a three-dimensional representation of (i) unphosphorylated mouse Ah₆-ERK2 or a homologue thereof, (ii) unphosphorylated mouse ERK2 or a homologue thereof, (iii) diphosphorylated mouse Ah₆-ERK2 or a homologue thereof, (iv) diphosphorylated mouse ERK2 or a homologue thereof, (v) dithiophosphorylated mouse Ah₆-ERK2 or a homologue thereof, (vi) dithiophosphorylated mouse ERK2 or a homologue thereof, (vii) unphosphorylate mouse Ah₆-ERK2 complexed with olomoucine

or a homologue thereof; or (viii) unphosphorylated mouse ERK2 complexed with olomoucine

or a homologue thereof; wherein said computer comprises: (a) a machine-readable data storage medium comprising a data storage material encoded with machine-readable data, wherein said data comprises the structure coordinates of Table 1, 2, 3, or 4; (b) a working memory for storing instructions for processing said machine-readable data; (c) a central-processing unit coupled to said working memory and to said machine-readable data storage medium for processing said machine readable data into said three-dimensional representation; and (d) a display unit coupled to said central-processing unit for displaying said three-dimensional representation. In an embodiment of the invention, the root mean square deviation between said homologue and the structure coordinates set forth in Table 1, 2, 3, or 4 is less than about 1 Å; less than about 0.5 Å or less than about 0.1 Å. In an embodiment of the invention, the display unit is displaying the three dimensional representation.

The present invention also provides a method of using the three-dimensional structure coordinates of any one of Tables 1-4, comprising: (a) determining structure factors from the coordinates; and (b) applying said structure factor information to a set of X-ray diffraction data obtained from a crystal of a protein homologous to mouse ERK2 (e.g., SEQ ID NO: 5 or 6); and (c) solving the three-dimensional structure of the protein homologous to mouse ERK2 (e.g., SEQ ID NO: 5 or 6).

The present invention also provides a method for identifying a potential inhibitor of a kinase comprising: (a) selecting or designing a potential inhibitor by performing rational drug design with a computer readable data storage material encoded with computer readable data comprising structure coordinates of any of Tables 1-4, wherein said selecting is performed in conjunction with computer modeling; (b) contacting the potential inhibitor with a kinase; and (c) detecting the ability of the potential inhibitor for inhibiting the kinase.

The present invention also provides as method for producing phosphorylated ERK2 (e.g., Ah6-ERK2) comprising contacting an ERK2 polypeptide with MEK1 and ATP with Mg²⁺ (e.g., MgCl₂). In an embodiment of the invention, ATP is present at a molar amount that is more than Mg²⁺ (e.g., MgCl₂). For example, in an embodiment of the invention, ATP is present at an equal molar to that of Mg²⁺ (e.g., MgCl₂) wherein EDTA (a divalent cation chelator) is also present. In an embodiment of the invention, a phosphatase inhibitor, such as orthovanadate of potassium fluoride is also present. The present method further, optionally comprises isolating or purifying the phosphorylated ERK2 from the phosphorylation reaction components. In an embodiment of the invention, the concentration of ATP is 200-fold that of the ERK2 polypeptide. In an embodiment of the invention, ERK2 is completely, quantitatively phosphorylated at T190 and Y192 of Ah6-ERK2 (corresponding to T183 and Y185 of unfused ERK2). The present invention further comprises any diphosphorylated ERK2 produced by the foregoing method.

The present invention further provides a method for producing dithiophosphorylated ERK2 (e.g., Ah6-ERK2) comprising contacting ERK2 polypeptide with MEK1 and ATPγS and Mg²⁺ (e.g., MgCl₂). The present method further, optionally comprises isolating or purifying the di-thiophosphorylated ERK2 from the thiophosphorylation reaction components. In an embodiment of the invention, the concentration of ATPγS is at a 10-fold excess over ERK2 polypeptide. In an embodiment of the invention, ERK2 is completely, quantitatively thiophosphorylated at T190 and Y192 of Ah6-ERK2 (corresponding to T183 and Y185 of unfused ERK2). The present invention further comprises any dithiophosphorylated ERK2 produced by the foregoing method.

DETAILED DESCRIPTION OF THE INVENTION

In accordance with the present invention, there may be employed conventional molecular biology, microbiology, and recombinant DNA techniques within the skill of the art. Such techniques are explained fully in the literature. See, e.g., Sambrook, Fritsch & Maniatis, Molecular Cloning: A Laboratory Manual, Second Edition (1989) Cold Spring Harbor Laboratory Press, Cold Spring Harbor, N.Y. (herein “Sambrook et al., 1989”); DNA Cloning: A Practical Approach, Volumes I and II (D. N. Glover ed. 1985); Oligonucleotide Synthesis (M. J. Gait ed. 1984); Nucleic Acid Hybridization [B. D. Hames & S. J. Higgins eds. (1985)]; Transcription And Translation [B. D. Hames & S. J. Higgins, eds. (1984)]; Animal Cell Culture [R. I. Freshney, ed. (1986)]; Immobilized Cells And Enzymes [IRL Press, (1986)]; B. Perbal, A Practical Guide To Molecular Cloning (1984); F. M. Ausubel et al. (eds.), Current Protocols in Molecular Biology, John Wiley & Sons, Inc. (1996) (herein “Ausubel et al., 1996”).

“Ah₆-ERK2” or “mouse Ah₆-ERK2” is mouse ERK2 comprising N-terminal Ala-His₆-. For example, in an embodiment of the invention, Ah₆-ERK2 comprises the amino acid sequence of SEQ ID NO: 5. In an embodiment of the invention, “mouse ERK2”, not fused to an Ah₆ tag, comprises the amino acid sequence of SEQ ID NO: 6. In some embodiments of the invention, Ah₆-ERK2 comprises an N-terminal Methionine (e.g., SEQ ID NO: 3).

Mouse ERK2 polypeptide is well known in the art. For example, a mouse ERK2 polypeptide sequence is set forth under Genbank Accession No. BAA01733. The present invention includes ERK2 crystals comprising unphosphorylated, phosphorylated (e.g., diphosphorylated at T183 and Y185) or thiophosphorylated (e.g., dithiophosphorylated at T183 and Y185) ERK2. The present invention also includes Ah₆-ERK2 that is unphosphorylated, di-phosphorylated at T190 and at Y192 (i.e., residues corresponding to T183 and Y185 in the unfused ERK2 polypeptide) or di-thiophosphorylated at T190 and at Y192.

The term “olomoucine” or “1-olomoucine” refers to

(Vesely et al., Eur. J. Biochem. 224: 771-786 (1994)). The present invention includes crystals comprising Ah₆-ERK2 or ERK2 complexed with olomoucine.

The term “enzymatically active” means a protein is catalytically active and, preferably, can phosphorylate a protein or peptide substrate (e.g., EtsΔ138; Waas et al.; Biochim Biophys Acta. 1697(1-2):81-87 (2004)).

In addition to ERK2 polypeptides described in the art, various mutant forms, homologues and variants of ERK2 can be employed; and crystals comprising such variants are within the scope of the present invention. The terms “mutant” and “mutation” refer to any detectable change in genetic material or amino acid sequence. This includes gene mutations, in which the structure (e.g., DNA sequence) of a gene is altered, any gene or DNA arising from any mutation process, and any expression product (e.g., RNA or protein) expressed by a modified gene or DNA sequence. The term “variant” may also be used to indicate a modified or altered gene, DNA sequence, polypeptide or enzyme, etc., i.e., any kind of mutant. Sequence- and function-conservative variants of ERK2 polypeptides are contemplated for use in the present invention and the present invention includes any crystal comprising any ERK2 variant. A natural allelic variant is one of several alternate naturally occurring forms of a gene occupying a given locus on a chromosome of an organism (Genes II, Lewin, B., ed., John Wiley & Sons, New York (1985)). “Function-conservative variants” of ERK2 are those in which a given amino acid residue in a ERK2 polypeptide has been changed without significantly altering the overall conformation and/or function of the polypeptide, including, but not limited to, replacement of an amino acid with one having similar properties (such as, for example, polarity, hydrogen bonding potential, acidic, basic, hydrophobic, aromatic (see infra)).

Protein or polypeptide sequence homology, or sequence identity, is determined by optimizing residue matches, if necessary, by introducing gaps as required. See, e.g., Needleham, et al. J. Mol. Biol. 48:443-453 (1970); Sankoff et al., “Time Warps, String Edits, and Macromolecules: The Theory and Practice of Sequence Comparison”, Ch. 1, Addison-Wesley, Reading, Mass. (1983); and software packages from IntelliGenetics, Mountain View, Calif. and the University of Wisconsin Genetics Computer Group (GCG), Madison, Wis.

The present invention includes any ERK2 polypeptide crystal wherein the amino acid sequence comprises less than 100% homology or identity to, for example, the ERK2 sequence of SEQ ID NO: 5 or 6 (e.g., natural allelic variations or homologues of ERK2). Preferably, an ERK2 polypeptide that is less than 100% homologous or identical to SEQ ID NO: 5 or 6 is enzymatically active. Sequence “identity” refers to exact matches between the amino acids of two sequences which are being compared. Sequence similarity refers to both exact matches between the amino acids of two polypeptides which are being compared in addition to matches between nonidentical, biochemically related amino acids. For example, biochemically related amino acids which share similar properties can fall within the following groups: polar/hydrophilic amino acids including asparagine, glutamine, serine, cysteine, threonine, lysine, arginine, histidine, aspartic acid and glutamic acid; nonpolar/hydrophobic amino acids including glycine, alanine, valine, leucine, isoleucine, proline, tyrosine, phenylalanine, tryptophan and methionine; acidic amino acids including aspartic acid and glutamic acid and basic amino acids including histidine, lysine and arginine. Typical ERK2 polypeptides and homologues thereof used in this invention will have from 50-100% homology or identity, to 60-100% homology or identity, e.g., with ERK2 comprising the amino acid sequence of SEQ ID NO: 5 or 6. The present invention includes crystals comprising ERK2 polypeptide or a homologue thereof comprising at least about 70% homology or identity, generally at least 76% homology or identity, more generally at least 81% homology or identity, often at least 85% homology or identity, more often at least 88% homology or identity, typically at least 90% homology or identity, more typically at least 92% homology or identity, usually at least 94% homology or identity, more usually at least 95% homology or identity, preferably at least 96% homology or identity, and more preferably at least 97% homology or identity, and in particularly preferred embodiments, at least 98% or more (e.g., 99%) homology or identity to the amino acid sequence of SEQ ID NO: 5 or 6.

The terms “express” and “expression” mean allowing or causing the information in a gene or DNA sequence to become manifest, e.g., producing a protein by activating the cellular functions involved in transcription and, optionally, translation of a corresponding gene or DNA sequence. A DNA sequence can be expressed using in vitro translation systems (e.g., rabbit reticulocyte lysate-based systems) or in or by a cell (e.g., an insect cell) to form an “expression product” such as a mRNA or a protein. The expression product, e.g. the resulting protein, may also be referred to as “expressed”.

An insect cell used in this invention includes any cell derived from an organism of the class Insecta. In an embodiment of the invention, the insect is Spodoptera fruigiperda (e.g., Sf9 or Sf21) or Trichoplusia ni (e.g., High Five™ cells; Invitrogen; Carlsbad, Calif.)). Other examples of insect expression systems that can be used with the present invention, for example to produce ERK2 polypeptide, include Bac-To-Bac (Invitrogen Corporation, Carlsbad, Calif.) or Gateway (Invitrogen Corporation, Carlsbad, Calif.).

An ERK2 polypeptide can also be produced by any conventional method, including synthetic methods, such as solid phase, liquid phase and combination solid/liquid phase polypeptide syntheses; recombinant DNA methods, including cDNA cloning, optionally combined with site-directed mutagenesis; and/or purification of the natural products, optionally combined with enzymatic or chemical cleavage methods to produce fragments of naturally-occurring ERK2.

It may also be desirable to add amino acids at the amino- or carboxy-terminus of a ERK2 polypeptide, e.g., to prepare a fusion protein. In one embodiment, the addition is a polyhistidine tag of 5-20 amino acids, preferably 6 amino acids, in length. For example, the present invention includes crystals comprising Ah₆-ERK2, wherein Met-Ala-His₆ is appended to the ERK2 N-terminus (e.g., SEQ ID NO: 3) and crystals wherein the Met has been cleaved off (e.g., SEQ ID NO: 5). A histidine tag for aiding in purification of a ERK2 polypeptide can be located at the carboxy-terminus. In another embodiment, a myc tag is added to the carboxy-terminus of ERK2. A myc tag may be used for detection or immunopurification of ERK2. The myc tag and a polyhistidine tag may both be located at the carboxy-terminus or amino-terminus in a doubly-tagged ERK2.

The present invention contemplates crystals comprising ERK which has been modified (e.g., post-translationally modified) (e.g., phosphorylation, thiophosphorylation, sulfonation, PEGylation). Although ERK2 may be produced, for example, in mammalian cells (e.g., CHO cells, NIH3T3 cells), it is preferable to produce the protein recombinantly in an insect cell expression system (e.g., High Five™ cells). Initial purification may be accomplished by nickel chelate chromatography, as previously described in: Ausubel et al. supra. The ERK2 preparation may be subjected to anion exchange chromatography (e.g., MonoQ) for further purification. It may also be desirable to subject the ERK2 preparation to standard size exclusion gel filtration. The protein preparation may be further concentrated using standard techniques.

An ERK2 preparation can contain a protein stabilizing agent, a salt, a buffering agent and, optionally, a reducing agent or oxygen scavenger. Examples of suitable reducing agents are dithiothreitol (DTT), dithioerythritol (DET) and β-mercaptoethanol (BME).

A “precipitant” is a compound that decreases the solubility of a polypeptide in a concentrated solution. Alternatively, the term “precipitant” can be used to refer to a change in physical or chemical parameters which decreases polypeptide solubility, including temperature, pH and salt concentrations. Precipitants induce crystallization by forming an energetically unfavorable precipitant-depleted layer around the polypeptide molecules. To minimize the relative amount of this depletion layer, the polypeptides form associations and, ultimately, crystals. This process is explained in Weber, Advances in Protein Chemistry 41:1-36 (1991) which is incorporated by reference. In addition to precipitants, other materials are sometimes added to the polypeptide crystallization solution. These include buffers, such as Tris or Hepes, to adjust the pH of the solution (and hence surface charge on the peptide) and salts, such as sodium chloride, lithium chloride and sodium citrate, to reduce the solubility of the polypeptide. Various precipitants are known in the art and include the following: ammonium sulfate, ethanol, isopropanol, 3-ethyl-2,4 pentanediol; and many of the polyglycols, such as polyethylene glycol (e.g., PEG 400).

Crystallization may be accomplished by using any of the known methods in the art (Giegé, et al., (1994) Acta Crystallogr. D50: 339-350; McPherson, (1990) Eur. J. Biochem. 189: 1-23). Such techniques include hanging drop vapor diffusion, sitting drop vapor diffusion, microbatch and dialysis. Preferably, hanging-drop vapor diffusion (see e.g., McPherson, (1976) J. Biol. Chem. 251: 6300-6303) is used. Both hanging drop and sitting drop vapor diffusion entail a droplet containing purified protein, buffer, and precipitant being allowed to equilibrate with a larger reservoir containing similar buffers and precipitants in higher concentrations. Initially, the droplet of protein solution contains an insufficient concentration of precipitant for crystallization, but as water vaporizes from the drop and transfers to the reservoir, the precipitant concentration increases to a level optimal for crystallization. Since the system is in equilibrium, these optimum conditions are maintained until the crystallization is complete. The hanging drop method differs from the sitting drop method in the vertical orientation of the protein solution drop within the system. In the microbatch method, polypeptide is mixed with precipitants to achieve supersaturation, the vessel is sealed and set aside until crystals appear. In the dialysis method, polypeptide is retained in a sealed dialysis membrane which is placed into a solution containing precipitant. Equilibration across the membrane increases the precipitant concentration thereby causing the polypeptide to reach supersaturation levels. It is desirable to use a ERK2 protein preparation having a concentration of at least about 1 mg/mL and preferably about 10 mg/mL to about 20 mg/mL.

The crystals of the present invention have a wide range of uses. For example, high quality crystals are suitable for X-ray or neutron diffraction analysis to determine the three dimensional structure of ERK2 and, in particular, to assist in the identification of the protein's active and effector sites. Knowledge of these sites and solvent accessible residues allow structure-based design and construction of agonists and antagonists for ERK2.

In addition, crystallization itself can be used as a purification method. In some instances, a polypeptide or protein crystallizes from a heterogeneous mixture into crystals. Isolation of such crystals by filtration and/or centrifugation, followed by redissolving the polypeptide affords a purified solution suitable for use in growing high-quality crystals which are preferred for diffraction analysis.

Once a crystal of the present invention is grown, X-ray diffraction data can be collected. One method for determining structure with X-ray diffraction data includes use of synchrotron radiation, under standard cryogenic condition; however, alternative methods may also be used. For example, crystals can be characterized by using X-rays produced by a conventional source, such as a sealed tube or a rotating anode. Methods of characterization include, but are not limited to, precession photography, oscillation photography and diffractometer data collection.

The crystallizable compositions provided by this invention are amenable to X-ray crystallography for providing the three-dimensional structure of a ERK2 polypeptide. The present invention includes crystals which effectively diffract X-rays for the determination of the atomic coordinates of ERK2 to a resolution of greater than about 5.0 Ångströms (e.g., about 4.5 Å, about 4.0 Å, about 3 Å, about 2.5 Å, about 2 Å, about 1 Å, about 0.5 Å, about 0.1 Å), preferably greater than about 4.0 Ångströms (e.g., about 3 Å, about 2.5 Å, about 2 Å, about 1 Å, about 0.5 Å, about 0.1 Å), more preferably greater than about 2.8 Ångströms (e.g., about 2.5 Å, about 2 Å, about 1 Å, about 0.5 Å, about 0.1 Å) and most preferably greater than about 2.0 Ångströms (e.g., about 1.5 Å, about 1.0 Å, about 0.5 Å, about 0.1 Å).

The present invention includes ERK2 crystals whose three-dimensional structure is described by the structure coordinates set forth in Tables 14. The scope of the present invention also includes crystals which possess structural coordinates which are similar to those set forth in Table 1-4; preferably, the crystals or the soluble polypeptides which are used to form the crystals exhibit ERK2 catalytic activity (see above). Most preferably, the crystals include a polypeptide which includes the amino acid sequence of SEQ ID NO: 5 or 6. Structural similarity between crystals is discussed in detail below.

The term “structure coordinates” refers to Cartesian coordinates derived from mathematical equations related to the patterns obtained on diffraction of a beam of X-rays by the atoms (scattering centers) of a molecule. The diffraction data are used to calculate electron density maps and to establish the positions of the individual atoms of the molecule.

Those of skill in the art will understand that a set of structure coordinates for an enzyme or an enzyme-complex or a portion thereof, is a relative set of points that define a shape in three dimensions. Thus, it is possible that an entirely different set of coordinates could define a similar or identical shape. Moreover, slight variations in the individual coordinates will have little effect on overall shape.

The present invention includes crystals exhibiting structural coordinates which are similar to those set forth in Tables 14 but for crystallographic permutations of the structure coordinates, fractionalization of the structure coordinates, additions, subtractions, rotations or translations to sets of the structure coordinates or any combinations of the above.

Alternatively, modifications in the crystal structure due to mutations, additions, substitutions, and/or deletions of amino acids, or other changes in any of the components that make up the crystal may also account for variations in structure coordinates. If such variations are within an acceptable standard error as compared to the coordinates of Tables 1-4, the resulting three-dimensional shape is considered to be the same and, accordingly, the modified crystal is considered to be within the scope of the present invention.

Various computational analyses may be necessary to determine whether a crystal is sufficiently similar to the crystals whose structural coordinates are set forth in Tables 1-4 as to be considered the same. Such analyses may be carried out in current software applications, such as the Molecular Similarity application of QUANTA (Molecular Simulations Inc., San Diego, Calif.) version 4.1, and as described in the accompanying User's Guide.

The Molecular Similarity application permits comparisons between different structures, different conformations of the same structure, and different parts of the same structure. In general, the procedure used in Molecular Similarity to compare structures is divided into four steps: 1) input the structures to be compared; 2) define the atom equivalences in these structures; 3) perform a fitting operation; and 4) analyze the results.

Generally, each structure is identified by a name. One structure is identified as the target (i.e., the fixed structure); all remaining structures are working structures (i.e., moving structures). Since atom equivalency within QUANTA is defined by user input, for the purpose of this invention we will define equivalent atoms as protein backbone atoms (N, Cα, C and O) for all conserved residues between the two structures being compared.

When a rigid fitting method is used, the working structure is translated and rotated to obtain an optimum fit with the target structure. The fitting operation uses a least squares fitting algorithm that computes the optimum translation and rotation to be applied to the moving structure, such that the root mean square difference of the fit over the specified pairs of equivalent atom is an absolute minimum. This number, given in Ångströms, is reported by QUANTA.

The term “root mean square deviation” (RMSD) is a commonly known term in the art which, in general, means the square root of the arithmetic mean of the squares of the deviations from the mean distance of corresponding atoms. It is a way to express the deviation or variation from a trend or object.

For the purpose of this invention, any set of structure coordinates of a molecule that has a RMSD of conserved residue backbone atoms (N, Cα, C, O) or alpha carbon atoms only of less than about 1.5 Å when superimposed—using backbone atoms—on the relevant structure coordinates of Table 1, 2, 3, or 4 are considered identical and the crystals which they characterize are both within the scope of the present invention. Preferably, the root mean square deviation is less than about 1.0 Å, even more preferably, the root mean square deviation is less than about 0.5 Å and most preferably, the root mean square deviation is less than about 0.1 Å.

The term “least squares” refers to a method based on the principle that the best estimate of a value is that in which the sum of the squares of the deviations of observed values is a minimum.

In accordance with the present invention, the structure coordinates of the ERK2 polypeptide and portions thereof may be stored in a machine-readable storage medium. Such data may be used for a variety of purposes, such as drug discovery and X-ray crystallographic analysis of a protein crystal (e.g., for producing a three-dimensional representation of ERK2). Accordingly, one aspect of this invention provides a machine-readable data storage medium comprising a data storage material encoded with the structure coordinates set forth in Table 1, 2, 3 or 4. The machine-readable data storage medium may also include any set of structure coordinates of a molecule that has a root mean square deviation of conserved residue backbone atoms (N, Cα, C, O) or alpha carbon atoms only of less than about 1.5 Å, preferably, less than about 1.0 Å, more preferably less than about 0.5 Å and even more preferably less than about 0.1 Å when superimposed—using backbone atoms—on the relevant structure coordinates of Table 1, 2, 3 or 4.

A computer system, useful in reading the machine readable data storage medium, includes a computer comprising a central processing unit (“CPU”) and a memory storage device and is also within the scope of the present invention. In general, the computer system may be any computer with an operating system such as MS-DOS, PC-DOS, Windows, OS/2, Unix, Unix variant or MacOS. Particularly preferred computer systems are the Silicon Graphics Octane workstation or Compaq AlphaServer DS20. Other hardware systems and software packages will be known to those skilled in the art.

Input hardware coupled to the computer system by input line, may be implemented in a variety of ways. Machine-readable data of this invention may be input via the use of a modem or modems connected by a telephone line or a dedicated data line. Alternatively or additionally, the input hardware may comprise CD-ROM drives or disk drives. A keyboard may also be used as an input device.

Output hardware, coupled to the computer system by output lines, may similarly be implemented by conventional devices. By way of example, output hardware may include a display terminal (e.g., a cathode ray tube (CRT)) for displaying a graphical representation of the three dimensional structure of ERK2 or a portion thereof using a program such as INSIGHT (Molecular Simulations Inc., San Diego, Calif.) or QUANTA as described herein. Output hardware might also include a printer, so that hard copy output may be produced, or a disk drive, to store system output for later use. In preferred embodiments, the computer possesses a display that is displaying a three dimensional representation of ERK2 or a fragment or homologue thereof.

In operation, the central processing unit (CPU) coordinates the use of the various input and output devices, coordinates data accesses from mass storage and accesses to and from working memory, and determines the sequence of data processing steps. A number of programs may be used to process the machine-readable data of this invention. Such programs are discussed in reference to the computational methods of drug discovery as described herein. Specific references to components of the computer system are included as appropriate throughout the following description of the data storage medium.

A magnetic data storage medium can be encoded with a machine-readable data by a computer system as described above. Storage medium may be, for example, a conventional floppy diskette or hard disk, having a suitable substrate, which may be conventional, and a suitable coating, which may be conventional, on one or both sides, containing magnetic domains whose polarity or orientation can be altered magnetically. The magnetic domains of the coating of medium may be polarized or oriented so as to encode, in a manner which may be conventional, machine readable data, such as that described herein, for execution by a system as described herein. Storage medium may also have an opening for receiving the spindle of a disk drive or other data storage device. Alternatively, an optically-readable data storage medium can be encoded with such machine-readable data, or a set of instructions. Medium can be a conventional compact disk read only memory (CD-ROM) or a rewritable medium such as a magneto-optical disk which is optically readable and magneto-optically writable.

In general, in the case of CD-ROM, as is well known, disk coating is reflective and is impressed with a plurality of pits to encode the machine-readable data. The arrangement of the pits is read by reflecting laser light off the surface of the coating. A protective coating, which preferably is substantially transparent, is provided on top of the coating.

In general, in the case of a magneto-optical disk, as is well known, disk coating has no pits, but has a plurality of magnetic domains whose polarity or orientation can be changed magnetically when heated above a certain temperature, as by a laser. The orientation of the domains can be read by measuring the polarization of laser light reflected from the coating. The arrangement of the domains encodes the data as described above.

“Structure factors” are mathematical expressions derived from three-dimensional structure coordinates of a molecule. These mathematical expressions include, for example, amplitude and phase information. The term “structure factors” is known to those of ordinary skill in the art.

The present invention permits the use of structure-assisted drug design techniques to design, select, and synthesize chemical entities, including inhibitory compounds that are capable of binding to a ERK2 polypeptide. Also, de novo and iterative drug design methods can be used to develop drugs from the structure of the ERK2 crystals of this invention.

One particularly useful drug design technique enabled by this invention is structure-assisted drug design. Structure-assisted drug design is a method for optimizing associations between a protein and a compound by determining and evaluating the three-dimensional structures of successive sets of protein/compound complexes.

Numerous computer programs are available and suitable for structure-assisted drug design and the processes of computer modeling, model building, and computationally identifying, selecting and evaluating potential inhibitors in the methods described herein. These include, for example, GRID (available form Oxford University, UK), MCSS (available from Molecular Simulations Inc., Burlington, Mass.), AUTODOCK (available from Oxford Molecular Group), FLEX X (available from Tripos, St. Louis. Mo.), DOCK (available from University of California, San Francisco), CAVEAT (available from University of California, Berkeley), HOOK (available from Molecular Simulations Inc., Burlington, Mass.), and 3D database systems such as MACCS-3D (available from MDL Information Systems, San Leandro, Calif.), UNITY (available from Tripos, St. Louis. Mo.), and CATALYST (available from Molecular Simulations Inc., Burlington, Mass.). Potential inhibitors may also be computationally designed “de novo” using such software packages as LUDI (available from Biosym Technologies, San Diego, Calif.), LEGEND (available from Molecular Simulations Inc., Burlington, Mass.), and LEAPFROG (Tripos Associates, St. Louis, Mo.). Compound deformation energy and electrostatic repulsion, may be evaluated using programs such as GAUSSIAN 92, AMBER, QUANTA/CHARMM, AND INSIGHT II/DISCOVER. These computer evaluation and modeling techniques may be performed on any suitable hardware including for example, workstations available from Silicon Graphics, Sun Microsystems, and the like. These techniques, methods, hardware and software packages are representative and are not intended to be comprehensive listing. Other modeling techniques known in the art may also be employed in accordance with this invention. See for example, N.C. Cohen, Molecular Modeling in Drug Design, Academic Press (1996) (and references therein), and software identified at internet sites including the CAOS/CAMM Center Cheminformatics Suite, and the NIH Molecular Modeling Home Page.

Those skilled in the art will appreciate that association of natural ligands or substrates with the binding pockets of their corresponding receptors or enzymes is the basis of many biological mechanisms of action. The term “binding pocket”, as used herein, includes any region of a molecule or molecular complex, that, as a result of its shape, favorably associates with another chemical entity or compound. Similarly, drugs may exert their biological effects through association with the binding pockets of receptors and enzymes. Such association may occur with all or any part of the binding pockets. An understanding of such associations will help lead to the design of drugs having more favorable associations with the target enzyme, and thus, improved biological effects. Therefore, this information is valuable in designing potential enzyme inhibitors, such as inhibitors of ERK2.

In iterative structure-assisted drug design, crystals of a series of protein/compound complexes are obtained and then the three-dimensional structure of each complex is solved. Such an approach provides insight into the association between the proteins and compounds of each complex. This is accomplished by selecting compounds with inhibitory activity, obtaining crystals of a new polypeptide, solving the three-dimensional structure of the polypeptide, and comparing the associations between the new protein and previously solved protein. By observing how changes in the compound affected the protein/compound associations, these associations may be optimized.

In some cases, iterative structure-assisted drug design is carried out by forming successive protein-compound complexes and then crystallizing each new complex. Alternatively, a pre-formed protein crystal is soaked in the presence of an inhibitor, thereby forming a protein/compound complex and obviating the need to crystallize each individual protein/compound complex. Advantageously, ERK2 crystals provided by this invention may be soaked in the presence of a compound or compounds, such as an ERK2 inhibitor (e.g., olomoucine), substrates or other ligands to provide novel ERK2/compound crystal complexes. As used herein, the term “soaked” includes a process in which the crystal is transferred to a solution containing the compound of interest.

The structure coordinates set forth in Tables 1-4 can also be used to aid in obtaining structural information about another crystallized molecule or molecular complex. This may be achieved by any of a number of well-known techniques, including molecular replacement.

The structure coordinates set forth in Tables 1-4 can also be used for determining at least a portion of the three-dimensional structure of molecules or molecular complexes which contain at least some structurally similar features to ERK2. In particular, structural information about another crystallized molecule or molecular complex may be obtained by well-known techniques, including molecular replacement.

Therefore, another aspect of this invention provides a method of utilizing molecular replacement to obtain structural information about a crystallized molecule or molecular complex, whose structure is unknown, comprising the steps of generating an X-ray diffraction pattern from said crystallized molecule or molecular complex and applying crystallographic phases derived from at least a portion of the structure coordinates set forth in Table 1, 2, 3 or 4 to the X-ray diffraction pattern to generate a three-dimensional electron density map of the molecule or molecular complex whose structure is unknown. Once the structure coordinates of a protein crystal have been determined, they are useful in solving the structures of other crystals. For example, polypeptides may be crystallized and their structure elucidated by, for example, difference Fourier techniques and molecular replacement.

By using molecular replacement, all or part of the structure coordinates of, for example, the ERK2 polypeptide provided by this invention (and set forth in Tables 1-4) can be used to determine the previously unknown structure of a crystallized molecule or molecular complex more quickly and efficiently than attempting to determine such information ab initio.

In a preferred embodiment, the method of molecular replacement is utilized to obtain structural information about a molecule wherein the molecule comprises an ERK2 polypeptide complex. The structure coordinates of ERK2 provided by this invention are particularly useful in solving the structure of other crystal forms of ERK2 polypeptide complexes. This approach enables the determination of the optimal sites for interaction between chemical entities, including interaction of candidate inhibitors with ERK2.

Molecular replacement provides an accurate estimation of the phases for an unknown structure. Phases are a factor in equations used to solve crystal structures that cannot be measured experimentally. Obtaining accurate values for the phases, by methods other than molecular replacement, is a time-consuming process. However, when the crystal structure of a protein containing a homologous portion has been solved, the phases from the known structure may provide a satisfactory estimate of the phases for the unknown structure.

Thus, this method involves generating a preliminary model of a molecule or molecular complex whose structure coordinates are unknown, by orienting and positioning the relevant portion of the ERK2 crystal according to Table 1, 2, 3 or 4 within the unit cell of the crystal of the unknown molecule or molecular complex so as best to account for the observed X-ray diffraction pattern amplitudes to generate an election density map of the structure whose coordinates are unknown. This, in turn, can be subjected to any well-known model building and structure refinement techniques to provide a final, accurate structure of the unknown crystallized molecule or molecular complex (Lattman, “Use of the Rotation and Translation Functions”, in Meth. Enzymol., 115: 55-77 (1985); Rossman, ed., “The Molecular Replacement Method”, Int. Sci. Rev. Ser., No. 13, Gordon & Breach, New York (1972)).

Phase information from the structure coordinates of the present invention may be used to elucidate the structure of other crystals. For example, the structure of ERK2 in complex with other atoms or molecules (other than olomoucine) may be elucidated. Such complexes include, for example, those containing atoms soaked into or co-crystallized within the crystal lattice. Other structures which can be elucidated using the phase information of the present invention include for example other kinases or homologues or mutants thereof having sufficient three-dimensional structure similarity to ERK2 complex as to be solved using molecular replacement. Also, these protein molecules in a complex with a small molecule substrate(s), inhibitor(s), transition state analog(s), product(s) or analog(s) of any of these may also be solved using the phase information of the present invention.

The difference Fourier method simply calculates an electron density map using phases calculated from the structure coordinates and observed diffraction amplitudes from a crystal of an unknown structure. This method is often used to solve structures of protein/ligand complexes where the ligand is small and does not affect the crystal form significantly.

ERK2 crystals may be studied using well-known X-ray diffraction techniques and may be refined versus X-ray data to 3 Å resolution or better to an R_(free) value of about 0.40 or less using computer software such as X-PLOR (Yale University, 1992, distributed by Molecular Simulations, Inc.; see e.g., Blundell & Johnson, supra; Meth, Enzymol., vol. 114 & 115, H. W. Wyckoff et al., eds., Academic Press (1985)). This information may be used to optimize known ERK2 inhibitors and to design new ERK2 inhibitors.

EXAMPLES

The following examples are intended to exemplify the present invention and should not be construed to limit it. The scope of the invention included all polypeptides and polynucleotides, including crystals, described in the examples along with all methods exemplified.

Example 1 The Cloning of Ah₆-ERK2 Construct

Mouse ERK2 cDNA was cloned into the bacterial expression vector NpT7-5-6His using EcoRI and HindIII sites. Prior to cloning into NpT7-5-6His an internal EcoRI site in mouse ERK2 was eliminated by site directed mutagenesis changing 621 T to C. The C to which the T was changed is underlined and in sequence below (SEQ ID NO: 4). This is a silent mutation yielding an AAC codon for the amino acid 207 aspargine. This construct was used as the template for PCR of mouse ERK2 using a pair of primers (listed below) that encoding a start Met, 6H is tag and the initial 12 amino acids of mouse ERK2. The resulting PCR product was cloned into NpT7-5-6H is digested with EcoRI and HindIII. The construct was verified by sequencing. The final nucleotide and amino acid sequences encoded are shown below.

Primer NpT7-5 mouse Erk2 forward: (SEQ ID NO: 1) CCG GAA TTC TAA GGA GGT TTA ACC ATG GCA CAT CAC CAT CAC CAT CAC ATG GCG GCG GCG GCG GCG GCG GGC CCG GAG ATG GTC Primer Mouse Erk2 reverse: (SEQ ID NO: 2) CCC AAG CTT TTA AGA TCT GTA TCC TGG CTG GAA TCT AGC AGT CTC TTC AA Mouse ERK2 in NpT7-5-6His (SEQ ID NO: 3) MAHHHHHHMAAAAAAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYD NLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPT IEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSAN VLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYR APEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGIL GSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKML TFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLK ELIFEETARFQPGYRS (SEQ ID NO: 4) ATGGCACATCACCATCACCATCACATGGCGGCGGCGGCGGCGGCGGGCCC GGAGATGGTCCGCGGGCAGGTGTTCGACGTAGGGCCGCGCTACACCAACC TCTCGTACATCGGAGAAGGCGCCTACGGCATGGTTTGCTCTGCTTATGAT AATCTCAACAAAGTTCGAGTTGCTATCAAGAAAATCAGTCCTTTTGAGCA CCAGACCTACTGTCAAAGAACCCTAAGAGAGATAAAAATCTTACTGCGCT TCAGACATGAGAACATCATTGGCATCAATGACATCATCCGGGCACCAACC ATTGAGCAAATGAAAGATGTATATATAGTACAGGACCTCATGGAGACGGA CCTTTACAAGCTCTTGAAGACACAGCACCTCAGCAATGACCACATCTGCT ATTTTCTTTATCAGATCCTGAGAGGGCTAAAGTATATCCATTCAGCTAAC GTTCTGCACCGTGACCTCAAGCCTTCCAACCTCCTGCTGAACACCACTTG TGATCTCAAGATCTGTGACTTTGGCCTTGCCCGTGTTGCAGATCCAGATC ATGATCACACAGGGTTCTTGACAGAGTACGTAGCCACACGTTGGTACAGA GCTCCAGAAATTATGTTGAA C TCCAAGGGTTATACCAAGTCCATTGATAT TTGGTCTGTGGGCTGCATCCTGGCAGAGATGCTATCCAACAGGCCTATCT TCCCAGGAAAGCATTACCTTGACCAGCTGAATCACATCCTGGGTATTCTT GGATCTCCATCACAGGAAGATCTGAATTGTATAATAAATTTAAAAGCTAG AAACTATTTGCTTTCTCTCCCGCACAAAAATAAGGTGCCATGGAACAGGT TGTTCCCAAATGCTGACTCCAAAGCTCTGGATTTACTGGATAAAATGTTG ACATTTAACCCTCACAAGAGGATTGAACTTGAACAGGCTCTGGCCCACCC ATACCTGGAGCAGTATTATGACCCAAGTGATGAGCCCATTGCTGAAGCGC CATTCAAGTTTGACATGGAGTTGGACGACTTACCTAAGGAGAAGCTCAAA GAACTCATTTTTGAAGAGACTGCTAGATTCCAGCCAGGATACAGATCTTA A

Example 2 Amino Acid Sequence of Ah₆-ERK2

The amino terminal methionine of this ERK2 construct expressed in E. coli BL21-DE3 cells is processed after translation.

(SEQ ID NO: 5)   1 AHHHHHHMAA AAAAGPEMVR GQVFDVGPRY TNLSYIGEGA YGMVCSAYDN LNKVRVAIKK  61 ISPFEHQTYC QRTLREIKIL LRFRHENIIG INDITRAPTI RQMKDVYIVQ DLMETDLYKL 121 LKTQHLSNDH ICYFLYQILR GLKYIHSANV LHRDLKPSNL LLNTTCDLKI CDFGLARVAD 181 PDHDHTGFLT EYVATRWYRA PEIMLNSKGY TKSIDIWSVG CILAEMLSNR PIFPGKHYLD 241 QLNHILGILG SPSQEDLNCI INLKARNYLL SLPHKNKVPW NRLFPNADSK ALDLLDKMLT 301 FNPHKRIEVE QALAHPYLEQ YYDPSDEPIA EAPFKFDMEL DDLPKEKLKE LIFEETARFQ 361 PGYRS Number of amino acids: 365 Molecular weight: 42169.5

Example 3 Expression of Ah₆-ERK2 Construct

A 250 milliliter starter culture of BL-21 (DE3) cells containing the pNpT7-5 plasmid was grown to an OD₆₀₀ of 0.8 at 37° C. in Miller's LB broth (Mediatech, Inc.) with 100 ug/ml carbenicillin. The 250 milliliter culture was stored at 4° C. overnight for inoculation of 10×1 liter of terrific broth (Mediatech, Inc.) with 100 ug/ml carbenicillin in 2 liter baffled flasks. The cultures were grown to a OD of 1.8 at 37° C., and the temperature was then lowered to 23° C. prior to induction with 1 mM IPTG. Cells were harvested 18 hours after induction by centrifugation at 2700×g for 10 minutes.

Example 4 Purification of Ah₆-ERK2 Construct

The cell pellet from 2.25 L of cell culture was suspended in 230 ml of Lysis Buffer, passed 3 times through an Omni-Mixer and then 3 times through a Microfluidizer. All purification steps were carried out at 4° C., or on ice. Lysis Buffer: 0.05 M sodium phosphate, pH 8.0, 0.3 M NaCl, 10 mM β-mercaptoethanol, 11,000 U/liter benzonase (endonuclease), and 5 ml/liter of Calbiochem Protease Inhibitor Cocktail Set III (final concentrations: 500 μM AEBSF, 25 μM Bestatin, 0.4 μM aprotinin, 7.5 μM E-64, 10 μM leupeptin and 5 μM pepstatin A with 0.5% DMSO).

The cell lysate was centrifuged at of 200,000×g (TI-45 rotor at 42,000 rpm) for 1 hour at 4° C. The supernatant was applied to a 1.6×8 cm column (16 ml) of Qiagen Ni-NTA superflow agarose, at 3.6 ml/minute. The column had been equilibrated with Ni-NTA Buffer.

Ni-NTA Buffer: Lysis Buffer without protease inhibitors or endonuclease.

The column was washed first with Ni-NTA Buffer, then with Ni-NTA Buffer, pH 7.5, 25 mM imidazole, followed by of Ni-NTA Buffer, pH 7.5, 25 mM imidazole, 1 M NaCl and then with Ni-NTA Buffer, pH 7.5, 45 mM imidazole. The column was then eluted with Ni-NTA Buffer, pH 7.5, with 250 mM imidazole.

The eluted pool was diluted to 1 mg/ml of protein with Ni-NTA Buffer, and then dialyzed versus 3 changes of 32 volumes of MonoQ Buffer (25 mM Tris-Cl, pH 7.8_((rt)), 0.05 M NaCl, 10% (v/v) glycerol, 1 mM EDTA and 5 mM DTT).

The dialyzed pool was then centrifuged for 1 hour as described above, and then applied to a MonoQ HR 16/10 column (Amersham/Pharmacia), at 1 ml/minute. The column was washed with 1 bed volume of MonoQ Buffer and then eluted with a linear 30 bed volume gradient between MonoQ Buffer and MonoQ Buffer with 0.5 M NaCl. Eluted peak 1 (at ˜0.18 M NaCl) was pooled, diluted with MonoQ Buffers to a final protein concentration of 1 mg/ml (by OD₂₇₆) and NaCl concentration of 0.26 M, and frozen in aliquots at −80° C. The yield of pure unphosphorylated ERK2=28 mg/liter. The protein concentration was determined using E₂₇₆=43,750 M⁻¹ cm⁻¹, in 20 mM sodium phosphate, pH 6.5, 6 M guanidine hydrochloride (ExPASy-ProtParam Tool). These values were correlated with the protein concentrations of the purified protein measured by the Bradford dye binding method (BIORAD), using BSA as a standard.

Example 5 Crystallization of Ah₆-ERK2 Un-Phosphorlylated Construct (Form 1)

The Ah₆-ERK2 un-phosphorlylated construct was crystallized using a hanging-drop vapor diffusion method. The protein (0.5 μl; 11 mg/ml) in 20 mM Tris-HCl, pH 7.5, 0.20 M sodium chloride, 0.03% sodium azide, 5 mM DTT buffer was mixed with an equal volume of precipitant solution containing 100 mM MES, pH 6.4, 4% PEG 400, and 2.4 M ammonium sulfate placed on the underside of a siliconized glass coverslip and sealed in close proximity to 1 ml of the precipitant solution. Crystallization plates were incubated at 4° C.; crystals grew over 2-30 days.

Example 6 Photomicrograph of Ah₆-ERK2 Un-Phosphorlylated Crystals (Form 1)

A photomicrograph of the Ah₆-ERK2 un-phosphorlylated crystals (form 1) was taken. Rectangular rod crystals (0.02×0.2 mm) were observed.

Example 7 Crystallization of Ah₆-ERK2 Un-Phosphorlylated Construct (Form 2)

The Ah₆-ERK2 un-phosphorlylated construct was be crystallized using a hanging-drop vapor diffusion method. The protein (0.5 μl; 11 mg/ml) in 20 mM Tris-HCl, pH 7.5, 0.20 M sodium chloride, 0.03% sodium azide, 5 mM DTT buffer was mixed with an equal volume of precipitant solution containing 100 mM MES, pH 6.4, 4% PEG 400, and 2.4 M ammonium sulfate placed on the underside of a siliconized glass coverslip and sealed in close proximity to 1 ml of the precipitant solution. Crystallization plates were incubated at 22° C.; crystals grew over 2-30 days.

Example 8 Photomicrograph of Ah₆-ERK2 Un-Phosphorlylated Crystals (Form 2)

A photomicrograph of the Ah₆-ERK2 un-phosphorlylated crystals (form 2) was taken. Rectangular rod crystals (0.02×0.2 mm) were observed.

Example 9 Crystallographic Analysis of Ah₆-ERK2 [Un-Phosphorlylated] Form 1

Prior to data collection, crystals were washed with the reservoir solution of the crystallization setup and transferred into the same solution with 25% glycerol added. The crystals were then flash-cooled in a nitrogen stream at 95 K or in liquid nitrogen. X-ray diffraction was collected using a Rigaku generator equipped with a Raxis 4 detector. Data were integrated and scaled using the HKL package.

Data collection statistics: Resolution 30.0-1.50 Å No. of collected reflections 435438 No. of unique reflections (F >= 0)  65681 R-sym  6.1% Percent of theoretical (l/s >= 1) 98.1% Unit Cell a = 70.611 Å, b = 92.158 Å, c = 63.735 Å, α = β = γ = 90° Space Group P2₁2₁2 (Number 18) Asymmetric unit 1 molecule

TABLE 1 Structural Coordinates of crystalline Ah₆-ERK2 [non-phosphorlylated, SEQ ID NO: 5] form 1. The following table contains one line for each atom in one ERK2 kinase monomer. The columns are: 1) residue number, 2) l-letter amino acid code, 3) atom name, 4) x-coordinate, 5) y-coordinate, 6) z-coordinate, 7) B-factor, 8) Chain ID. The coordinates are arranged in two side-by-side columns. 6 A CB 40.4 17.5 −21.9 56 A 6 A C 39.7 16.8 −19.6 56 A 6 A O 39.2 17.9 −19.2 56 A 6 A N 41.2 15.4 −20.9 57 A 6 A CA 40.8 16.8 −20.6 56 A 7 A N 39.2 15.7 −19.2 55 A 7 A CA 38.1 15.5 −18.2 54 A 7 A CB 38.2 14.2 −17.5 54 A 7 A C 38.1 16.6 −17.2 53 A 7 A O 37.5 17.7 −17.4 53 A 8 G N 38.8 16.4 −16.0 52 A 8 G CA 38.8 17.4 −15.0 51 A 8 G C 39.4 16.8 −13.7 50 A 8 G O 40.0 15.7 −13.7 49 A 9 P N 39.4 17.5 −12.6 49 A 9 P CD 38.8 18.9 −12.5 49 A 9 P CA 40.0 17.1 −11.3 49 A 9 P CB 40.0 18.4 −10.5 49 A 9 P CG 38.8 19.1 −11.0 49 A 9 P C 39.2 16.0 −10.6 49 A 9 P O 38.0 15.9 −10.8 49 A 10 E N 39.8 15.2 −9.8 48 A 10 E CA 39.2 14.1 −9.1 49 A 10 E CB 40.2 13.1 −8.5 50 A 10 E CG 41.0 12.4 −9.6 51 A 10 E CD 41.9 11.4 −9.0 52 A 10 E OE1 41.5 10.4 −8.3 52 A 10 E OE2 43.2 11.5 −9.2 53 A 10 E C 38.4 14.7 −8.0 48 A 10 E O 38.8 15.8 −7.4 48 A 11 M N 37.3 14.1 −7.6 46 A 11 M CA 36.4 14.6 −6.5 45 A 11 M CB 35.0 14.9 −7.1 43 A 11 M CG 35.0 15.8 −8.3 41 A 11 M SD 35.5 17.5 −8.0 39 A 11 M CE 34.1 18.2 −7.2 39 A 11 M C 36.3 13.6 −5.4 46 A 11 M O 36.5 12.4 −5.5 46 A 12 V N 36.0 14.2 −4.2 46 A 12 V CA 35.9 13.4 −3.0 46 A 12 V CB 37.2 13.3 −2.1 45 A 12 V CG1 37.0 12.6 −0.8 44 A 12 V CG2 38.3 12.7 −3.0 44 A 12 V C 34.8 14.0 −2.1 47 A 12 V O 34.9 15.1 −1.5 47 A 13 R N 33.6 13.3 −2.0 49 A 13 R CA 32.5 13.8 −1.3 50 A 13 R CB 32.9 13.9 0.2 52 A 13 R CG 32.8 12.6 1.0 56 A 13 R CD 33.7 11.5 0.3 61 A 13 R NE 33.7 10.2 1.0 64 A 13 R CZ 34.3 9.2 0.6 65 A 13 R NH1 35.1 9.2 −0.4 66 A 13 R NH2 34.2 8.0 1.3 65 A 13 R C 32.0 15.2 −1.8 50 A 13 R O 31.7 16.1 −1.0 50 A 14 G N 32.0 15.3 −3.1 50 A 14 G CA 31.5 16.5 −3.7 49 A 14 G C 32.5 17.7 −3.7 49 A 14 G O 32.2 18.8 −4.1 48 A 15 Q N 33.7 17.4 −3.1 48 A 15 Q CA 34.7 18.4 −3.1 47 A 15 Q CB 35.2 18.6 −1.6 49 A 15 Q CG 34.1 19.0 −0.7 52 A 15 Q CD 34.6 19.3 0.8 54 A 15 Q OE1 35.1 18.4 1.4 55 A 15 Q NE2 34.4 20.5 1.2 54 A 15 Q C 35.9 18.0 −3.9 45 A 15 Q O 36.2 16.9 −4.2 45 A 16 V N 36.6 19.1 −4.5 43 A 16 V CA 37.8 18.9 −5.3 40 A 16 V CB 38.1 20.1 −6.1 40 A 16 V CG1 39.4 19.9 −6.9 39 A 16 V CG2 36.9 20.5 −7.0 39 A 16 V C 39.0 18.4 −4.6 40 A 16 V O 39.4 19.0 −3.5 40 A 17 F N 39.7 17.4 −5.1 39 A 17 F CA 40.9 16.8 −4.5 39 A 17 F CB 40.6 15.6 −3.7 38 A 17 F CG 41.6 15.3 −2.6 38 A 17 F CD1 41.6 16.1 −1.4 37 A 17 F CD2 42.6 14.3 −2.7 37 A 17 F CE1 42.5 15.9 −0.4 37 A 17 F CE2 43.5 14.1 −1.7 38 A 17 F CZ 43.5 14.9 −0.6 37 A 17 F C 41.8 16.5 −5.7 40 A 17 F O 42.0 15.3 −6.0 40 A 18 D N 42.2 17.5 −6.4 41 A 18 D CA 43.0 17.4 −7.6 42 A 18 D CB 42.9 18.7 −8.4 43 A 18 D CG 43.6 18.6 −9.8 43 A 18 D OD1 43.4 17.5 −10.4 44 A 18 D OD2 44.3 19.6 −10.1 46 A 18 D C 44.5 17.1 −7.3 42 A 18 D O 45.3 18.0 −7.2 42 A 19 V N 44.8 15.8 −7.1 43 A 19 V CA 46.2 15.4 −6.8 44 A 19 V CB 46.3 14.6 −5.5 43 A 19 V CG1 45.7 15.4 −4.3 43 A 19 V CG2 45.4 13.3 −5.7 43 A 19 V C 46.8 14.6 −7.9 45 A 19 V O 48.0 14.5 −8.0 44 A 20 G N 45.9 14.0 −8.7 46 A 20 G CA 46.4 13.2 −9.8 46 A 20 G C 47.4 13.8 −10.7 47 A 20 G O 47.7 15.0 −10.5 47 A 21 P N 48.1 13.1 −11.6 48 A 21 P CD 48.7 13.7 −12.8 48 A 21 P CA 47.8 11.7 −11.9 48 A 21 P CB 48.1 11.5 −13.4 48 A 21 P CG 48.1 13.0 −13.9 48 A 21 P C 48.6 10.7 −11.0 49 A 21 P O 48.2 9.6 −10.8 49 A 22 R N 49.8 11.2 −10.6 49 A 22 R CA 50.7 10.4 −9.8 50 A 22 R CB 51.9 11.3 −9.3 51 A 22 R CG 52.9 10.6 −8.4 53 A 22 R CD 54.0 11.6 −8.0 54 A 22 R NE 54.9 11.0 −7.0 56 A 22 R CZ 55.9 11.6 −6.5 56 A 22 R NH1 56.1 12.9 −6.7 57 A 22 R NH2 56.7 11.0 −5.6 56 A 22 R C 50.0 9.8 −8.5 49 A 22 R O 50.5 8.8 −8.0 50 A 23 Y N 49.0 10.4 −8.1 48 A 23 Y CA 48.3 9.9 −6.9 48 A 23 Y CB 48.4 11.0 −5.8 46 A 23 Y CG 49.8 11.4 −5.4 44 A 23 Y CD1 50.7 10.5 −4.8 42 A 23 Y CE1 52.0 10.9 −4.5 42 A 23 Y CD2 50.2 12.7 −5.8 43 A 23 Y CE2 51.5 13.1 −5.5 41 A 23 Y CZ 52.4 12.2 −4.9 41 A 23 Y OH 53.7 12.6 −4.6 40 A 23 Y C 46.8 9.6 −7.2 49 A 23 Y O 46.0 10.5 −7.5 49 A 24 T N 46.5 8.3 −7.1 50 A 24 T CA 45.1 7.9 −7.3 50 A 24 T CB 45.0 7.0 −8.6 50 A 24 T OG1 45.9 5.9 −8.5 51 A 24 T CG2 45.4 7.9 −9.8 50 A 24 T C 44.6 7.0 −6.2 51 A 24 T O 45.2 6.8 −5.2 51 A 25 N N 43.3 6.5 −6.3 52 A 25 N CA 42.7 5.7 −5.3 53 A 25 N CB 43.5 4.4 −5.0 53 A 25 N CG 43.8 3.6 −6.3 54 A 25 N OD1 44.3 4.1 −7.3 54 A 25 N ND2 43.3 2.3 −6.2 54 A 25 N C 42.5 6.5 −4.0 53 A 25 N O 42.8 6.0 −2.9 53 A 26 L N 42.0 7.7 −4.2 53 A 26 L CA 41.7 8.5 −3.0 53 A 26 L CB 41.2 9.9 −3.5 52 A 26 L CG 42.0 10.7 −4.4 52 A 26 L CD1 41.3 12.0 −4.8 51 A 26 L CD2 43.4 11.0 −3.8 51 A 26 L C 40.7 7.9 −2.0 53 A 26 L O 39.8 7.2 −2.5 53 A 27 S N 41.0 8.1 −0.7 53 A 27 S CA 40.1 7.6 0.3 53 A 27 S CB 40.7 6.2 0.8 53 A 27 S OG 39.8 5.7 1.8 53 A 27 S C 40.0 8.6 1.4 54 A 27 S O 40.9 8.8 2.1 54 A 28 Y N 38.8 9.1 1.6 54 A 28 Y CA 38.5 10.0 2.7 55 A 28 Y CB 37.0 10.3 2.8 55 A 28 Y CG 36.6 11.5 3.7 56 A 28 Y CD1 37.1 12.8 3.5 56 A 28 Y CE1 36.7 13.8 4.3 56 A 28 Y CD2 35.9 11.2 4.9 56 A 28 Y CE2 35.6 12.3 5.8 56 A 28 Y CZ 36.0 13.5 5.5 56 A 28 Y OH 35.7 14.6 6.3 57 A 28 Y C 39.0 9.5 4.1 55 A 28 Y O 38.9 8.4 4.4 55 A 29 I N 39.5 10.5 4.9 56 A 29 I CA 40.0 10.1 6.2 56 A 29 I CB 41.6 10.2 6.2 56 A 29 I CG2 42.0 9.9 7.7 55 A 29 I CG1 42.1 9.1 5.3 55 A 29 I CD1 43.6 9.1 5.3 55 A 29 I C 39.5 11.1 7.2 57 A 29 I O 39.1 10.7 8.3 57 A 30 G N 39.5 12.4 6.9 59 A 30 G CA 39.0 13.4 7.8 61 A 30 G C 39.0 14.8 7.2 62 A 30 G O 39.4 14.9 6.1 62 A 31 E N 38.6 15.8 8.0 63 A 31 E CA 38.6 17.2 7.5 64 A 31 E CB 37.3 17.5 6.9 65 A 31 E CG 37.3 18.6 5.9 68 A 31 E CD 35.9 19.0 5.4 69 A 31 E OE1 35.2 18.1 4.8 70 A 31 E OE2 35.5 20.2 5.5 70 A 31 E C 39.0 18.1 8.6 65 A 31 E O 39.5 17.7 9.7 65 A 32 G N 38.7 19.4 8.4 64 A 32 G CA 38.9 20.4 9.4 64 A 32 G C 38.6 21.8 8.9 64 A 32 G O 38.1 22.0 7.8 63 A 36 M N 40.8 19.1 4.4 49 A 36 M CA 40.4 17.7 4.2 48 A 36 M CB 39.5 17.7 3.0 49 A 36 M CG 39.1 16.2 2.6 50 A 36 M SD 37.8 16.2 1.4 50 A 36 M CE 38.6 16.6 −0.1 50 A 36 M C 41.6 16.8 4.0 48 A 36 M O 42.6 17.2 3.2 49 A 37 V N 41.6 15.7 4.6 48 A 37 V CA 42.7 14.7 4.5 48 A 37 V CB 43.3 14.4 5.8 47 A 37 V CG1 44.5 13.4 5.7 47 A 37 V CG2 43.8 15.7 6.5 47 A 37 V C 42.2 13.4 3.8 48 A 37 V O 41.2 12.9 4.2 48 A 38 C N 43.0 12.9 2.9 48 A 38 C CA 42.6 11.7 2.2 48 A 38 C CB 41.9 11.9 0.9 48 A 38 C SG 40.4 12.9 1.0 47 A 38 C C 43.9 10.8 1.9 48 A 38 C O 45.0 11.4 1.8 48 A 39 S N 43.7 9.5 1.9 47 A 39 S CA 44.9 8.6 1.6 47 A 39 S CB 44.8 7.4 2.4 47 A 39 S OG 43.5 6.7 2.2 46 A 39 S C 44.8 8.3 0.1 47 A 39 S O 43.8 8.2 −0.5 48 A 40 A N 46.0 8.1 −0.5 48 A 40 A CA 46.1 7.8 −1.9 48 A 40 A CB 46.3 9.1 −2.7 48 A 40 A C 47.3 6.9 −2.2 49 A 40 A O 48.0 6.5 −1.3 49 A 41 Y N 47.4 6.5 −3.4 51 A 41 Y CA 48.5 5.6 −3.8 52 A 41 Y CB 47.9 4.4 −4.6 53 A 41 Y CG 48.9 3.4 −5.0 53 A 41 Y CD1 49.6 2.6 −4.1 54 A 41 Y CE1 50.6 1.7 −4.5 54 A 41 Y CD2 49.2 3.1 −6.4 54 A 41 Y CE2 50.2 2.2 −6.8 54 A 41 Y CZ 50.9 1.5 −5.8 54 A 41 Y OH 51.8 0.6 −6.2 54 A 41 Y C 49.5 6.3 −4.7 53 A 41 Y O 49.2 6.8 −5.8 53 A 42 D N 50.7 6.3 −4.2 53 A 42 D CA 51.8 7.0 −4.9 53 A 42 D CB 53.0 7.2 −3.9 53 A 42 D CG 54.1 8.0 −4.5 53 A 42 D OD1 54.6 7.6 −5.6 53 A 42 D OD2 54.5 9.1 −4.0 53 A 42 D C 52.2 6.2 −6.0 54 A 42 D O 53.1 5.3 −5.9 54 A 43 N N 51.6 6.4 −7.2 54 A 43 N CA 51.9 5.6 −8.4 54 A 43 N CB 51.1 6.2 −9.6 55 A 43 N CG 49.6 6.1 −9.4 56 A 43 N OD1 49.1 5.0 −9.2 57 A 43 N ND2 48.9 7.2 −9.5 57 A 43 N C 53.4 5.6 −8.7 54 A 43 N O 53.9 4.7 −9.5 54 A 44 L N 54.2 6.6 −8.2 53 A 44 L CA 55.6 6.7 −8.5 53 A 44 L CB 56.1 8.1 −8.2 54 A 44 L CG 57.5 8.4 −8.7 53 A 44 L CD1 57.8 9.9 −8.5 53 A 44 L CD2 58.6 7.6 −8.0 54 A 44 L C 56.3 5.7 −7.6 53 A 44 L O 56.4 5.8 −6.4 52 A 46 K N 55.1 3.5 −5.6 51 A 46 K CA 54.5 2.1 −5.4 51 A 46 K CB 55.5 1.1 −6.0 51 A 46 K CG 56.8 0.9 −5.2 50 A 46 K CD 57.7 2.0 −5.2 49 A 46 K CE 57.5 3.1 −4.1 49 A 46 K NZ 58.4 4.3 −4.3 49 A 46 K C 54.2 1.9 −4.0 51 A 46 K O 54.4 0.7 −3.5 51 A 47 V N 53.7 2.9 −3.3 51 A 47 V CA 53.3 2.7 −1.9 51 A 47 V CB 54.6 2.9 −1.0 51 A 47 V CG1 55.2 4.3 −1.2 51 A 47 V CG2 54.2 2.7 0.5 51 A 47 V C 52.3 3.8 −1.5 50 A 47 V O 52.4 4.9 −2.0 51 A 48 R N 51.3 3.4 −0.7 50 A 48 R CA 50.3 4.4 −0.3 49 A 48 R CB 49.2 3.6 0.4 51 A 48 R CG 48.4 2.6 −0.4 55 A 48 R CD 47.0 2.4 0.2 58 A 48 R NE 46.2 3.6 0.1 61 A 48 R CZ 45.0 3.7 0.7 62 A 48 R NH1 44.5 2.8 1.5 63 A 48 R NH2 44.4 4.9 0.6 62 A 48 R C 50.8 5.5 0.6 47 A 48 R O 51.7 5.2 1.4 47 A 49 V N 50.3 6.7 0.4 44 A 49 V CA 50.7 7.8 1.2 41 A 49 V CB 51.6 8.8 0.3 40 A 49 V CG1 52.9 8.1 −0.1 40 A 49 V CG2 50.8 9.3 −0.9 40 A 49 V C 49.5 8.6 1.7 39 A 49 V O 48.4 8.2 1.4 38 A 50 A N 49.8 9.7 2.4 37 A 50 A CA 48.8 10.5 3.0 35 A 50 A CB 48.9 10.6 4.5 35 A 50 A C 48.9 11.9 2.3 35 A 50 A O 50.0 12.5 2.2 34 A 51 I N 47.7 12.4 1.9 34 A 51 I CA 47.7 13.7 1.2 34 A 51 I CB 47.3 13.6 −0.3 33 A 51 I CG2 47.4 15.0 −0.9 33 A 51 1 CG1 48.2 12.7 −1.0 33 A 51 I CD1 47.9 12.4 −2.4 32 A 51 I C 46.8 14.7 1.9 33 A 51 I O 45.6 14.3 2.2 34 A 52 K N 47.2 15.8 2.3 33 A 52 K CA 46.4 16.8 3.0 34 A 52 K CB 47.1 17.3 4.3 37 A 52 K CG 46.4 18.3 5.1 40 A 52 K CD 47.3 19.0 6.1 44 A 52 K CE 47.8 18.0 7.1 46 A 52 K NZ 48.8 18.6 8.0 48 A 52 K C 46.2 18.1 2.1 33 A 52 K O 47.1 18.7 1.7 32 A 53 K N 44.9 18.4 1.9 31 A 53 K CA 44.5 19.5 1.1 31 A 53 K CB 43.2 19.2 0.3 32 A 53 K CG 42.7 20.5 −0.5 33 A 53 K CD 41.4 20.2 −1.1 35 A 53 K CE 40.8 21.5 −1.8 36 A 53 K NZ 39.5 21.4 −2.3 37 A 53 K C 44.3 20.7 2.0 30 A 53 K O 43.5 20.6 2.9 32 A 54 I N 44.9 21.8 1.7 29 A 54 I CA 44.8 23.0 2.5 28 A 54 I CB 46.2 23.4 3.2 28 A 54 I CG2 46.0 24.6 4.1 29 A 54 I CG1 46.7 22.2 3.9 27 A 54 I CD1 48.1 22.4 4.5 29 A 54 I C 44.3 24.2 1.7 28 A 54 I O 44.9 24.6 0.6 27 A 55 S N 43.3 24.9 2.2 28 A 55 S CA 42.7 26.1 1.6 29 A 55 S CB 41.3 25.8 1.1 29 A 45 S OG 41.2 24.5 0.4 30 A 55 S C 42.7 27.2 2.6 30 A 55 S O 41.7 27.4 3.3 31 A 56 P N 43.8 27.9 2.8 29 A 56 P CD 45.2 27.5 2.4 29 A 56 P CA 43.9 29.0 3.8 29 A 56 P CB 45.2 28.6 4.5 29 A 56 P CG 46.1 28.3 3.3 29 A 56 P C 44.0 30.5 3.3 29 A 56 P O 44.0 31.4 4.1 28 A 57 F N 44.1 30.7 2.0 30 A 57 F CA 44.3 32.0 1.4 30 A 57 F CB 44.5 31.9 −0.1 27 A 57 F CG 45.7 31.0 −0.4 23 A 57 F CD1 47.0 31.3 0.1 22 A 57 F CD2 45.6 29.9 −1.1 21 A 57 F CE1 48.1 30.5 −0.1 21 A 57 F CE2 46.7 29.0 −1.4 23 A 57 F CZ 47.9 29.3 −0.9 21 A 57 F C 43.2 33.1 1.7 33 A 57 F O 43.3 34.2 1.3 32 A 58 E N 42.1 32.7 2.3 36 A 58 E CA 41.0 33.6 2.6 39 A 58 E CB 39.7 32.8 2.5 42 A 58 E CG 39.4 32.3 1.1 47 A 58 E CD 38.5 31.1 1.0 50 A 58 E OE1 37.3 31.2 1.5 53 A 58 E OE2 38.9 30.1 0.5 53 A 58 E C 41.1 34.2 4.0 40 A 58 E O 40.3 35.1 4.3 39 A 59 H N 42.1 33.8 4.8 40 A 59 H CA 42.3 34.4 6.1 40 A 59 H CB 41.5 33.5 7.2 41 A 59 H CG 40.1 33.4 6.9 42 A 59 H CD2 39.3 32.3 6.5 42 A 59 H ND1 39.2 34.4 7.0 43 A 59 H CE1 38.0 34.0 6.7 43 A 59 H NE2 38.0 32.7 6.4 43 A 59 H C 43.8 34.5 6.5 40 A 59 H O 44.5 33.5 6.3 39 A 60 Q N 44.2 35.6 7.0 39 A 60 Q CA 45.6 35.8 7.4 39 A 60 Q CB 45.7 37.3 7.9 40 A 60 Q CG 47.2 37.6 8.3 43 A 60 Q CD 47.4 38.6 9.4 44 A 60 Q OE1 46.9 38.4 10.5 45 A 60 Q NE2 48.0 39.7 9.1 45 A 60 Q C 46.1 34.8 8.4 38 A 60 Q O 47.2 34.4 8.3 36 A 61 T N 45.2 34.5 9.4 36 A 61 T CA 45.6 33.6 10.4 36 A 61 T CB 44.5 33.4 11.4 36 A 61 T OG1 43.3 33.0 10.7 38 A 61 T CG2 44.2 34.7 12.2 36 A 61 T C 46.0 32.2 9.8 35 A 61 T O 47.0 31.6 10.2 34 A 62 Y N 45.2 31.7 8.9 34 A 62 Y CA 45.4 30.4 8.3 34 A 62 Y CB 44.2 30.0 7.4 37 A 62 Y CG 43.0 29.7 8.2 41 A 62 Y CD1 43.0 28.9 9.3 43 A 62 Y CE1 41.8 28.6 10.0 45 A 62 Y CD2 41.8 30.2 7.8 43 A 62 Y CE2 40.6 29.9 8.5 45 A 62 Y CZ 40.6 29.1 9.6 45 A 62 Y OH 39.5 28.8 10.3 47 A 62 Y C 46.7 30.5 7.4 32 A 62 Y O 47.4 29.5 7.4 30 A 63 C N 46.9 31.6 6.8 29 A 63 C CA 48.1 31.8 6.0 28 A 63 C CB 48.0 33.1 5.2 28 A 63 C SG 46.8 33.1 3.8 27 A 63 C C 49.4 31.7 6.8 28 A 63 C O 50.4 31.2 6.4 27 A 64 Q N 49.3 32.4 8.0 27 A 64 Q CA 50.5 32.4 8.9 26 A 64 Q CB 50.2 33.3 10.1 27 A 64 Q CG 50.0 34.8 9.7 30 A 64 Q CD 49.8 35.6 10.9 31 A 64 Q OE1 48.9 35.4 11.7 34 A 64 Q NE2 50.6 36.7 11.1 34 A 64 Q C 50.8 31.0 9.3 25 A 64 Q O 52.0 30.6 9.4 24 A 65 R N 49.8 30.2 9.7 24 A 65 R CA 50.0 28.9 10.2 25 A 65 R CB 48.6 28.3 10.7 26 A 65 R CG 47.9 29.2 11.7 30 A 65 R CD 48.7 29.3 13.0 32 A 65 R NE 47.9 30.0 14.1 33 A 65 R CZ 48.4 30.3 15.3 34 A 65 R NH1 49.6 30.0 15.6 34 A 65 R NH2 47.6 30.9 16.1 33 A 65 R C 50.5 28.0 9.1 24 A 65 R O 51.4 27.2 9.4 22 A 66 T N 50.0 28.1 7.9 23 A 66 T CA 50.4 27.2 6.8 23 A 66 T CB 49.5 27.5 5.5 23 A 66 T OG1 48.2 27.2 5.8 22 A 66 T CG2 50.0 26.7 4.3 22 A 66 T C 51.9 27.5 6.4 21 A 66 T O 52.6 26.6 6.2 22 A 67 L N 52.2 28.8 6.4 21 A 67 L CA 53.6 29.1 6.1 21 A 67 L CB 53.8 30.7 6.0 22 A 67 L CG 55.1 31.2 5.6 22 A 67 L CD1 55.6 30.6 4.3 22 A 67 L CD2 55.0 32.7 5.4 23 A 67 L C 54.6 28.6 7.1 21 A 67 L O 55.6 28.0 6.8 19 A 68 R N 54.2 28.7 8.4 22 A 68 R CA 55.1 28.2 9.5 21 A 68 R CB 54.5 28.6 10.9 21 A 68 R CG 54.5 30.0 11.2 22 A 68 R CD 54.7 30.3 12.7 21 A 68 R NE 54.5 31.7 13.0 22 A 68 R CZ 53.3 32.3 13.2 21 A 68 R NH1 52.2 31.5 13.0 22 A 68 R NH2 53.2 33.6 13.4 23 A 68 R C 55.3 26.7 9.4 20 A 68 R O 56.5 26.3 9.5 20 A 69 E N 54.3 25.9 9.2 18 A 69 E CA 54.4 24.5 9.1 20 A 69 E CB 53.1 23.8 9.0 21 A 69 E CG 53.3 22.3 8.9 25 A 69 E CD 52.0 21.5 9.0 27 A 69 E OE1 51.0 21.7 8.2 30 A 69 E OE2 51.9 20.6 9.9 25 A 69 E C 55.3 24.1 7.9 20 A 69 E O 56.2 23.2 8.0 19 A 70 I N 55.1 24.7 6.8 19 A 70 I CA 55.8 24.4 5.6 19 A 70 I CB 55.3 25.1 4.3 18 A 70 I CG2 56.3 24.9 3.2 20 A 70 I CG1 53.9 24.6 4.0 19 A 70 I CD1 53.2 25.2 2.8 19 A 70 I C 57.3 24.7 5.8 18 A 70 I O 58.2 23.8 5.6 18 A 71 K N 57.6 25.9 6.2 18 A 71 K CA 59.0 26.3 6.4 19 A 71 K CB 59.1 27.8 7.0 20 A 71 K CG 58.5 28.8 6.0 25 A 71 K CD 58.8 30.2 6.5 26 A 71 K CE 60.2 30.5 6.5 27 A 71 K NZ 60.5 31.9 7.0 29 A 71 K C 59.7 25.4 7.4 19 A 71 K O 60.8 25.0 7.2 19 A 72 I N 59.0 25.1 8.5 17 A 72 I CA 59.6 24.3 9.6 17 A 72 I CB 58.7 24.3 10.9 16 A 72 I CG2 59.2 23.1 11.8 16 A 72 I CG1 58.8 25.6 11.6 17 A 72 I CD1 57.8 25.9 12.7 18 A 72 I C 59.8 22.8 9.1 17 A 72 I O 60.9 22.3 9.3 18 A 73 L N 58.8 22.2 8.6 17 A 73 L CA 59.0 20.8 8.1 17 A 73 L CB 57.6 20.2 7.8 18 A 73 L CG 56.7 19.9 9.0 19 A 73 L CD1 55.4 19.2 8.6 22 A 73 L CD2 57.4 19.1 10.1 20 A 73 L C 59.9 20.6 7.0 19 A 73 L O 60.5 19.5 6.9 19 A 74 L N 60.1 21.6 6.1 20 A 74 L CA 61.0 21.5 5.0 21 A 74 L CB 60.7 22.5 3.9 20 A 74 L CG 59.5 22.3 3.1 21 A 74 L CD1 59.4 23.4 2.0 22 A 74 L CD2 59.6 20.9 2.4 22 A 74 L C 62.5 21.6 5.5 21 A 74 L O 63.4 21.0 4.9 22 A 75 R N 62.7 22.2 6.6 20 A 75 R CA 64.0 22.4 7.2 20 A 75 R CB 64.2 23.7 7.9 22 A 75 R CG 65.6 23.9 8.4 24 A 75 R CD 65.8 25.2 9.2 26 A 75 R NE 65.6 26.4 8.3 26 A 75 R CZ 65.9 27.6 8.7 25 A 75 R NH1 66.5 27.8 9.8 26 A 75 R NH2 65.7 28.6 7.9 28 A 75 R C 64.4 21.2 8.1 20 A 75 R O 65.6 21.0 8.3 24 A 76 F N 63.4 20.5 8.6 18 A 76 F CA 63.6 19.4 9.5 17 A 76 F CB 62.4 19.2 10.5 15 A 76 F CG 62.3 20.2 11.6 15 A 76 F CD1 63.2 21.3 11.7 16 A 76 F CD2 61.3 20.1 12.5 15 A 76 F CE1 63.1 22.2 12.8 18 A 76 F CE2 61.2 21.0 13.6 16 A 76 F CZ 62.1 22.0 13.7 16 A 76 F C 63.9 18.1 8.8 17 A 76 F O 63.3 17.8 7.8 17 A 77 R N 64.7 17.2 9.4 17 A 77 R CA 65.0 15.9 8.9 19 A 77 R CB 66.1 15.9 7.9 24 A 77 R CG 66.3 14.6 7.1 32 A 77 R CD 67.4 14.8 6.0 40 A 77 R NE 67.5 13.6 5.2 47 A 77 R CZ 68.0 12.4 5.7 50 A 77 R NH1 68.3 12.3 6.9 52 A 77 R NH2 68.1 11.4 4.8 51 A 77 R C 65.3 15.0 10.1 16 A 77 R O 66.4 15.0 10.6 18 A 78 H N 64.3 14.3 10.6 14 A 78 H CA 64.5 13.4 11.7 14 A 78 H CB 64.2 14.2 13.0 14 A 78 H CG 64.6 13.6 14.3 13 A 78 H CD2 65.7 13.7 15.1 13 A 78 H ND1 63.8 12.6 14.9 12 A 78 H CE1 64.4 12.2 16.0 13 A 78 H NE2 65.5 12.9 16.2 13 A 78 H C 63.5 12.2 11.7 13 A 78 H O 62.4 12.3 11.2 14 A 79 E N 64.0 11.1 12.1 14 A 79 E CA 63.2 9.8 12.1 15 A 79 E CB 64.0 8.6 12.7 17 A 79 E CG 65.3 8.3 12.0 20 A 79 E CD 66.0 7.1 12.5 24 A 79 E OE1 66.0 6.9 13.7 25 A 79 E OE2 66.5 6.3 11.7 27 A 79 E C 61.9 9.9 12.9 14 A 79 E O 60.9 9.2 12.5 15 A 80 N N 61.8 10.7 13.9 13 A 80 N CA 60.6 10.8 14.7 11 A 80 N CB 60.9 10.7 16.2 12 A 80 N CG 61.7 9.5 16.6 13 A 80 N OD1 62.8 9.5 17.0 12 A 80 N ND2 61.0 8.3 16.4 13 A 80 N C 59.7 12.1 14.4 10 A 80 N O 58.9 12.5 15.3 12 A 81 I N 59.9 12.6 13.3 12 A 81 I CA 59.2 13.8 12.9 12 A 81 I CB 60.0 15.1 12.9 12 A 81 I CG2 59.2 16.3 12.4 14 A 81 I CG1 60.6 15.4 14.3 14 A 81 I CD1 61.5 16.5 14.4 15 A 81 I C 58.7 13.6 11.4 13 A 81 I O 59.4 13.2 10.5 15 A 82 I N 57.4 13.8 11.2 14 A 82 I CA 56.8 13.5 9.9 16 A 82 I CB 55.3 13.7 9.8 16 A 82 I CG2 54.9 15.2 10.0 17 A 82 I CG1 54.7 13.1 8.6 18 A 82 I CD1 54.8 11.6 8.5 20 A 82 I C 57.5 14.5 8.9 18 A 82 I O 57.7 15.6 9.2 18 A 83 G N 57.8 14.0 7.7 19 A 83 G CA 58.4 14.8 6.7 22 A 83 G C 57.4 15.2 5.6 23 A 83 G O 56.3 14.7 5.5 26 A 84 I N 57.8 16.1 4.7 23 A 84 I CA 57.0 16.6 3.6 24 A 84 I CB 57.0 18.1 3.5 24 A 84 I CG2 56.4 18.5 2.1 26 A 84 I CG1 56.1 18.7 4.6 24 A 84 I CD1 55.9 20.2 4.5 23 A 84 I C 57.7 15.9 2.4 24 A 84 I O 58.8 16.3 2.0 26 A 85 N N 57.0 15.0 1.8 26 A 85 N CA 57.5 14.3 0.6 27 A 85 N CB 56.8 12.9 0.5 29 A 85 N CG 57.0 12.0 1.7 29 A 85 N OD1 56.4 11.0 1.8 32 A 85 N ND2 57.8 12.5 2.7 31 A 85 N C 57.3 15.0 −0.7 28 A 85 N O 58.1 14.9 −1.6 28 A 86 D N 56.3 15.8 −0.8 27 A 86 D CA 56.0 16.5 −2.0 28 A 86 D CB 55.5 15.6 −3.1 29 A 86 D CG 55.2 16.2 −4.4 30 A 86 D OD1 56.0 17.1 −4.8 30 A 86 D OD2 54.2 15.9 −5.0 33 A 86 D C 54.9 17.6 −1.7 26 A 86 D O 54.1 17.4 −0.7 24 A 87 I N 54.8 18.6 −2.5 25 A 87 I CA 53.8 19.7 −2.3 24 A 87 I CB 54.4 21.0 −1.7 24 A 87 I CG2 53.3 22.0 −1.6 24 A 87 I CG1 55.0 20.7 −0.3 24 A 87 I CD1 55.6 21.9 0.4 24 A 87 I C 53.3 20.0 −3.7 25 A 87 I O 54.0 20.3 −4.7 25 A 88 I N 51.9 19.9 −3.8 25 A 88 I CA 51.3 20.2 −5.1 25 A 88 I CB 50.3 19.0 −5.4 26 A 88 I CG2 49.7 19.2 −6.8 28 A 88 I CG1 51.1 17.7 −5.4 28 A 88 I CD1 50.2 16.5 −5.5 30 A 88 I C 50.5 21.5 −5.1 24 A 88 I O 49.7 21.8 −4.2 24 A 89 R N 50.7 22.3 −6.1 23 A 89 R CA 49.9 23.6 −6.3 21 A 89 R CB 50.4 24.6 −5.2 22 A 89 R CG 51.9 24.9 −5.1 22 A 89 R CD 52.3 25.9 −6.2 21 A 89 R NE 53.6 26.5 −5.9 20 A 89 R CZ 54.4 27.0 −6.8 22 A 89 R NH1 54.1 27.1 −8.0 21 A 89 R NH2 55.6 27.6 −6.4 22 A 89 R C 50.1 24.1 −7.7 21 A 89 R O 51.0 23.7 −8.4 21 A 90 A N 49.2 25.0 −8.1 20 A 90 A CA 49.3 25.7 −9.4 20 A 90 A CB 48.1 26.7 −9.5 20 A 90 A C 50.6 26.3 −9.8 20 A 90 A O 51.3 26.8 −8.9 21 A 91 P N 50.9 26.4 −11.1 20 A 91 P CD 50.1 25.9 −12.2 22 A 91 P CA 52.1 27.1 −11.6 20 A 91 P CB 52.2 26.7 −13.0 21 A 91 P CG 50.7 26.6 −13.4 21 A 91 P C 52.2 28.6 −11.4 20 A 91 P O 53.3 29.2 −11.4 21 A 92 T N 51.1 29.2 −11.1 20 A 92 T CA 51.0 30.7 −10.9 20 A 92 T CB 50.4 31.4 −12.1 21 A 92 T OG1 49.0 31.1 −12.1 20 A 92 T CG2 51.0 31.0 −13.4 21 A 92 T C 50.3 31.0 −9.7 21 A 92 T O 49.4 30.3 −9.2 20 A 93 I N 50.7 32.2 −9.1 22 A 93 I CA 50.0 32.7 −7.9 23 A 93 I CB 50.7 33.9 −7.3 26 A 93 I CG2 50.6 35.1 −8.3 27 A 93 I CG1 50.1 34.3 −6.0 27 A 93 I CD1 50.9 35.4 −5.3 29 A 93 I C 48.5 32.9 −8.1 24 A 93 I O 47.7 32.6 −7.3 24 A 94 E N 48.2 33.5 −9.3 24 A 94 E CA 46.9 33.8 −9.7 23 A 94 E CB 46.8 34.4 −11.0 24 A 94 E CG 47.4 35.8 −11.1 26 A 94 E CD 48.9 35.9 −11.4 26 A 94 E OE1 49.5 34.8 −11.3 26 A 94 E OE2 49.4 36.9 −11.8 29 A 94 E C 46.0 32.5 −9.7 22 A 94 E O 44.8 32.6 −9.3 23 A 95 Q N 46.5 31.4 −10.1 20 A 95 Q CA 45.7 30.2 −10.2 20 A 95 Q CB 46.2 29.3 −11.4 19 A 95 Q CG 46.1 30.1 −12.7 20 A 95 Q CD 46.7 29.3 −13.9 22 A 95 Q OE1 45.9 28.6 −14.6 22 A 95 Q NE2 48.0 29.3 −14.0 20 A 95 Q C 45.8 29.3 −8.9 19 A 95 Q O 45.1 28.3 −8.8 20 A 96 M N 46.7 29.6 −8.0 20 A 96 M CA 46.8 28.9 −6.7 21 A 96 M CB 48.2 29.1 −6.1 21 A 96 M CG 48.4 28.4 −4.8 20 A 96 M SD 50.0 28.5 −4.1 21 A 96 M CE 50.0 30.2 −3.6 21 A 96 M C 45.7 29.2 −5.7 21 A 96 M O 45.7 30.3 −5.2 22 A 97 K N 44.8 28.2 −5.5 23 A 97 K CA 43.7 28.4 −4.6 26 A 97 K CB 42.4 28.2 −5.3 28 A 97 K CG 42.2 29.1 −6.5 32 A 97 K CD 42.4 30.6 −6.1 35 A 97 K CE 42.4 31.5 −7.4 38 A 97 K NZ 42.7 32.9 −7.1 39 A 97 K C 43.8 27.5 −3.4 25 A 97 K O 43.3 27.7 −2.3 25 A 98 D N 44.5 26.4 −3.6 26 A 98 D CA 44.8 25.3 −2.6 26 A 98 D CB 43.8 24.2 −2.8 26 A 98 D CG 42.4 24.6 −3.1 28 A 98 D OD1 42.1 24.8 −4.3 28 A 98 D OD2 41.6 24.7 −2.2 29 A 98 D C 46.2 24.8 −2.7 26 A 98 D O 46.9 25.1 −3.7 27 A 99 V N 46.6 24.1 −1.7 25 A 99 V CA 47.9 23.5 −1.6 25 A 99 V CB 48.9 24.4 −0.8 26 A 99 V CG1 50.3 23.7 −0.8 27 A 99 V CG2 49.0 25.8 −1.3 27 A 99 V C 47.8 22.1 −1.0 25 A 99 V O 47.2 21.9 0.0 26 A 100 Y N 48.5 21.1 −1.7 25 A 100 Y CA 48.4 19.8 −1.2 25 A 100 Y CB 48.0 18.8 −2.3 27 A 100 Y CG 46.7 19.1 −2.9 30 A 100 Y CD1 46.5 20.1 −3.8 31 A 100 Y CE1 45.3 20.4 −4.5 31 A 100 Y CD2 45.6 18.2 −2.7 31 A 100 Y CE2 44.3 18.5 −3.3 32 A 100 Y CZ 44.2 19.5 −4.2 33 A 100 Y OH 43.0 19.7 −4.8 34 A 100 Y C 49.8 19.3 −0.7 24 A 100 Y O 50.8 19.4 −1.3 23 A 101 I N 49.8 18.8 0.6 23 A 101 I CA 51.0 18.3 1.2 22 A 101 I CB 51.2 18.9 2.6 22 A 101 I CG2 52.4 18.4 3.3 22 A 101 I CG1 51.2 20.4 2.6 23 A 101 I CD1 51.3 21.1 3.9 25 A 101 I C 51.0 16.8 1.3 21 A 101 I O 50.1 16.2 1.9 22 A 102 V N 52.0 16.2 0.7 22 A 102 V CA 52.2 14.7 0.7 24 A 102 V CB 52.7 14.2 −0.7 25 A 102 V CG1 52.7 12.7 −0.7 25 A 102 V CG2 51.9 14.9 −1.8 25 A 102 V C 53.1 14.3 1.8 24 A 102 V O 54.2 14.8 1.9 24 A 103 Q N 52.7 13.3 2.6 25 A 103 Q CA 53.5 12.8 3.7 26 A 103 Q CB 53.0 13.4 5.0 25 A 103 Q CG 53.0 14.9 5.0 24 A 103 Q CD 52.5 15.6 6.3 25 A 103 Q OE1 51.3 15.4 6.6 28 A 103 Q NE2 53.4 16.3 7.0 23 A 103 Q C 53.4 11.3 3.8 27 A 103 Q O 52.5 10.6 3.1 28 A 104 D N 54.2 10.6 4.6 28 A 104 D CA 54.2 9.2 4.8 29 A 104 D CB 55.4 8.7 5.7 31 A 104 D CG 56.7 8.9 5.0 32 A 104 D OD1 56.9 8.6 3.8 33 A 104 D OD2 57.7 9.2 5.8 34 A 104 D C 52.9 8.8 5.4 29 A 104 D O 52.4 9.5 6.2 29 A 105 L N 52.4 7.7 4.9 29 A 105 L CA 51.1 7.2 5.4 30 A 105 L CB 50.3 6.4 4.4 30 A 105 L CG 49.0 5.8 4.8 31 A 105 L CD1 48.0 6.9 5.2 31 A 105 L CD2 48.4 5.0 3.7 32 A 105 L C 51.4 6.2 6.6 29 A 105 L O 52.1 5.2 6.5 30 A 106 M N 50.8 6.6 7.8 28 A 106 M CA 51.0 5.8 9.0 28 A 106 M CB 51.4 6.7 10.2 27 A 106 M CG 52.7 7.5 10.0 25 A 106 M SD 54.2 6.5 9.9 25 A 106 M CE 54.6 6.2 11.6 25 A 106 M C 49.7 5.1 9.3 28 A 106 M O 48.6 5.6 9.0 29 A 107 E N 49.8 3.9 9.8 27 A 107 E CA 48.6 3.0 10.1 28 A 107 E CB 49.1 1.7 10.5 30 A 107 E CG 49.9 0.9 9.4 33 A 107 E CD 50.8 −0.2 9.9 36 A 107 E OE1 50.2 −1.1 10.6 38 A 107 E OE2 52.0 −0.2 9.7 36 A 107 E C 47.6 3.6 11.1 27 A 107 E O 46.4 3.4 10.9 26 A 108 T N 48.1 4.3 12.1 24 A 108 T CA 47.2 4.8 13.1 23 A 108 T CB 46.7 3.7 14.1 24 A 108 T OG1 45.6 4.2 14.9 25 A 108 T CG2 47.8 3.2 15.0 23 A 108 T C 47.8 5.9 13.9 21 A 108 T O 48.9 6.4 13.6 19 A 109 D N 47.2 6.4 15.0 21 A 109 D CA 47.8 7.4 15.9 19 A 109 D CB 47.2 8.8 15.6 19 A 109 D CG 45.7 8.9 15.8 20 A 109 D OD1 45.3 8.6 17.0 21 A 109 D OD2 45.0 9.2 14.9 24 A 109 D C 47.5 7.0 17.3 19 A 109 D O 46.7 6.0 17.6 18 A 110 L N 48.2 7.6 18.3 18 A 110 L CA 48.0 7.2 19.7 17 A 110 L CB 49.1 8.0 20.6 17 A 110 L CG 49.2 7.6 22.0 15 A 110 L CD1 49.5 6.1 22.2 17 A 110 L CD2 50.2 8.4 22.8 18 A 110 L C 46.6 7.4 20.2 18 A 110 L O 46.2 6.7 21.1 17 A 111 Y N 45.9 8.4 19.7 19 A 111 Y CA 44.5 8.7 20.1 21 A 111 Y CB 44.0 9.9 19.4 22 A 111 Y CG 42.5 10.2 19.7 26 A 111 Y CD1 42.1 10.8 20.9 27 A 111 Y CE1 40.8 11.1 21.2 30 A 111 Y CD2 41.5 9.8 18.9 28 A 111 Y CE2 40.1 10.0 19.2 29 A 111 Y CZ 39.8 10.7 20.4 29 A 111 Y OH 38.5 10.9 20.7 32 A 111 Y C 43.7 7.4 19.8 22 A 111 Y O 43.0 6.9 20.7 22 A 112 K N 43.7 7.0 18.6 23 A 112 K CA 42.9 5.8 18.2 24 A 112 K CB 43.1 5.6 16.7 24 A 112 K CG 42.6 6.7 15.8 28 A 112 K CD 42.5 6.2 14.3 31 A 112 K CE 42.3 7.3 13.3 33 A 112 K NZ 43.5 8.1 13.1 36 A 112 K C 43.4 4.5 18.9 24 A 112 K O 42.5 3.7 19.3 24 A 113 L N 44.7 4.3 19.1 23 A 113 L CA 45.2 3.2 19.8 23 A 113 L CB 46.7 3.2 19.7 23 A 113 L CG 47.4 1.9 20.2 22 A 113 L CD1 47.1 0.7 19.3 24 A 113 L CD2 48.9 2.1 20.2 24 A 113 L C 44.7 3.0 21.2 23 A 113 L O 44.4 2.0 21.6 23 A 114 L N 44.7 4.2 21.9 23 A 114 L CA 44.3 4.2 23.3 24 A 114 L CB 44.7 5.5 24.0 23 A 114 L CG 46.2 5.7 24.2 22 A 114 L CD1 46.4 7.1 24.8 23 A 114 L CD2 46.7 4.6 25.1 23 A 114 L C 42.8 3.9 23.5 26 A 114 L O 42.3 3.6 24.6 27 A 115 K N 42.0 4.0 22.4 29 A 115 K CA 40.6 3.7 22.5 33 A 115 K CB 39.8 4.6 21.5 35 A 115 K CG 39.5 6.0 21.9 39 A 115 K CD 38.6 6.7 21.0 42 A 115 K CE 38.1 8.0 21.6 44 A 115 K NZ 37.0 8.6 20.7 46 A 115 K C 40.2 2.3 22.4 35 A 115 K O 39.1 1.9 22.5 36 A 116 T N 41.2 1.5 22.1 36 A 116 T CA 41.0 0.0 21.9 37 A 116 T CB 41.1 −0.3 20.4 38 A 116 T OG1 40.2 0.5 19.6 39 A 116 T CG2 40.7 −1.8 20.1 39 A 116 T C 42.0 −0.9 22.6 37 A 116 T O 41.7 −2.0 22.9 37 A 117 Q N 43.2 −0.4 22.9 36 A 117 Q CA 44.2 −1.2 23.6 36 A 117 Q CB 45.3 −1.5 22.6 38 A 117 Q CG 44.9 −2.3 21.4 41 A 117 Q CD 44.5 −3.8 21.8 42 A 117 Q OE1 45.3 −4.5 22.3 44 A 117 Q NE2 43.3 −4.2 21.5 43 A 117 Q C 44.8 −0.6 24.9 35 A 117 Q O 45.0 0.7 24.9 34 A 118 H N 45.0 −1.4 25.9 33 A 118 H CA 45.7 −1.0 27.1 32 A 118 H CB 45.2 −1.8 28.3 35 A 118 H CG 45.8 −1.4 29.6 39 A 118 H CD2 45.3 −0.8 30.7 41 A 118 H ND1 47.2 −1.5 29.8 41 A 118 H CE1 47.4 −1.1 31.0 41 A 118 H NE2 46.3 −0.7 31.6 41 A 118 H C 47.1 −1.3 26.8 30 A 118 H O 47.4 −2.5 26.5 31 A 119 L N 48.0 −0.3 26.9 26 A 119 L CA 49.4 −0.6 26.6 23 A 119 L CB 50.1 0.8 26.1 21 A 119 L CG 49.5 1.3 24.8 22 A 119 L CD1 50.2 2.6 24.5 22 A 119 L CD2 49.6 0.3 23.7 22 A 119 L C 50.3 −1.1 27.7 21 A 119 L O 50.1 −0.7 28.9 22 A 120 S N 51.2 −2.0 27.4 19 A 120 S CA 52.1 −2.6 28.4 18 A 120 S CB 52.8 −3.8 27.8 18 A 120 S OG 53.7 −3.4 26.7 17 A 120 S C 53.1 −1.5 28.7 17 A 120 S O 53.3 −0.6 27.9 18 A 121 N N 53.8 −1.7 29.9 16 A 121 N CA 54.8 −0.8 30.3 16 A 121 N CB 55.4 −1.1 31.6 17 A 121 N CG 56.5 −0.2 32.0 19 A 121 N OD1 56.3 1.0 32.3 18 A 121 N ND2 57.8 −0.7 32.0 21 A 121 N C 55.9 −0.6 29.2 16 A 121 N O 56.4 0.5 29.0 15 A 122 D N 56.4 −1.7 28.7 15 A 122 D CA 57.4 −1.6 27.7 15 A 122 D CB 58.2 −2.9 27.4 15 A 122 D CG 57.4 −4.0 26.8 15 A 122 D OD1 56.2 −3.8 26.4 16 A 122 D OD2 57.9 −5.1 26.7 15 A 122 D C 57.1 −0.9 26.4 15 A 122 D O 57.9 −0.3 25.7 14 A 123 H N 55.8 −0.9 26.1 15 A 123 H CA 55.3 −0.1 24.9 14 A 123 H CB 54.0 −0.5 24.4 15 A 123 H CG 54.0 −1.7 23.5 17 A 123 H CD2 54.2 −1.8 22.1 18 A 123 H ND1 53.7 −3.0 23.9 18 A 123 H CE1 53.8 −3.8 22.8 18 A 123 H NE2 54.1 −3.1 21.7 20 A 123 H C 55.3 1.4 25.2 16 A 123 H O 55.7 2.2 24.4 14 A 124 I N 54.8 1.7 26.5 15 A 124 I CA 54.8 3.0 26.9 15 A 124 I CB 54.1 3.1 28.4 15 A 124 I CG2 54.2 4.5 28.9 16 A 124 I CG1 52.7 2.6 28.3 16 A 124 I CD1 52.0 2.6 29.6 16 A 124 I C 56.2 3.6 27.0 15 A 124 I O 56.4 4.8 26.6 16 A 125 C N 57.1 2.8 27.5 15 A 125 C CA 58.5 3.3 27.6 15 A 125 C CB 59.4 2.2 28.3 15 A 125 C SG 61.0 2.6 28.8 18 A 125 C C 59.1 3.6 26.2 13 A 125 C O 59.8 4.7 26.0 13 A 126 Y N 59.0 2.7 25.3 13 A 126 Y CA 59.5 2.9 23.9 14 A 126 Y CB 59.4 1.7 23.1 14 A 126 Y CG 60.0 1.7 21.7 14 A 126 Y CD1 61.3 2.1 21.5 16 A 126 Y CE1 61.9 2.2 20.3 15 A 126 Y CD2 59.3 1.4 20.6 13 A 126 Y CE2 59.9 1.4 19.3 15 A 126 Y CZ 61.2 1.8 19.2 15 A 126 Y OH 61.8 1.9 17.9 19 A 126 Y C 58.8 4.1 23.2 14 A 126 Y O 59.5 4.9 22.5 14 A 127 F N 57.5 4.3 23.3 14 A 127 F CA 56.8 5.4 22.7 15 A 127 F CB 55.3 5.2 22.8 15 A 127 F CG 54.7 4.1 22.0 16 A 127 F CD1 55.3 3.8 20.8 17 A 127 F CD2 53.5 3.5 22.4 17 A 127 F CE1 54.7 2.8 20.0 19 A 127 F CE2 52.9 2.5 21.6 18 A 127 F CZ 53.5 2.2 20.4 18 A 127 F C 57.3 6.7 23.3 13 A 127 F O 57.5 7.7 22.6 13 A 128 L N 57.4 6.7 24.7 13 A 128 L CA 57.8 8.0 25.4 11 A 128 L CB 57.8 7.8 26.9 12 A 128 L CG 58.2 9.0 27.7 12 A 128 L CD1 57.2 10.2 27.4 14 A 128 L CD2 58.3 8.7 29.1 13 A 128 L C 59.2 8.3 24.9 12 A 128 L O 59.5 9.5 24.7 12 A 129 Y N 60.1 7.3 24.8 11 A 129 Y CA 61.5 7.6 24.3 12 A 129 Y CB 62.3 6.3 24.2 12 A 129 Y CG 63.7 6.5 23.6 12 A 129 Y CD1 64.6 7.2 24.4 11 A 129 Y CE1 65.9 7.5 23.8 13 A 129 Y CD2 64.0 6.1 22.3 12 A 129 Y CE2 65.2 6.4 21.8 12 A 129 Y CZ 66.2 7.0 22.5 12 A 129 Y OH 67.4 7.3 21.9 14 A 129 Y C 61.5 8.3 22.9 12 A 129 Y O 62.2 9.3 22.8 12 A 130 Q N 60.7 7.8 22.0 11 A 130 Q CA 60.6 8.4 20.7 11 A 130 Q CB 59.8 7.5 19.7 12 A 130 Q CG 60.5 6.1 19.5 14 A 130 Q CD 59.7 5.3 18.5 12 A 130 Q OE1 59.7 5.5 17.3 13 A 130 Q NE2 58.9 4.4 19.0 14 A 130 Q C 60.0 9.8 20.7 11 A 130 Q O 60.5 10.7 19.9 11 A 131 I N 59.0 10.1 21.5 11 A 131 I CA 58.4 11.4 21.6 11 A 131 I CB 57.3 11.4 22.6 10 A 131 I CG2 56.8 12.9 22.9 12 A 131 I CG1 56.1 10.6 22.2 12 A 131 I CD1 55.0 10.4 23.2 13 A 131 I C 59.5 12.4 22.0 11 A 131 I O 59.7 13.5 21.5 11 A 132 L N 60.3 12.0 23.1 11 A 132 L CA 61.3 12.9 23.6 10 A 132 L CB 61.8 12.4 25.0 12 A 132 L CG 60.7 12.6 26.1 12 A 132 L CD1 61.1 11.8 27.3 13 A 132 L CD2 60.5 14.0 26.4 12 A 132 L C 62.5 13.0 22.6 11 A 132 L O 63.1 14.1 22.6 11 A 133 R N 62.8 11.9 21.9 10 A 133 R CA 63.9 12.0 20.9 11 A 133 R CB 64.1 10.6 20.3 11 A 133 R CG 65.3 10.5 19.3 10 A 133 R CD 65.6 9.0 19.0 13 A 133 R NE 66.8 8.9 18.1 13 A 133 R CZ 66.7 8.6 16.8 15 A 133 R NH1 65.5 8.4 16.2 18 A 133 R NH2 67.8 8.4 16.1 17 A 133 R C 63.6 13.0 19.8 10 A 133 R O 64.4 13.8 19.5 11 A 134 G N 62.3 13.0 19.4 11 A 134 G CA 61.9 13.9 18.3 11 A 134 G C 61.8 15.3 18.9 10 A 134 G O 62.2 16.3 18.2 11 A 135 L N 61.3 15.5 20.1 10 A 135 L CA 61.2 16.8 20.8 10 A 135 L CB 60.5 16.7 22.1 11 A 135 L CG 60.0 18.0 22.7 10 A 135 L CD1 59.1 18.8 21.8 12 A 135 L CD2 59.4 17.8 24.1 12 A 135 L C 62.6 17.4 21.0 11 A 135 L O 62.7 18.6 20.9 10 A 136 K N 63.6 16.6 21.3 10 A 136 K CA 65.0 17.1 21.5 10 A 136 K CB 66.0 16.0 21.8 10 A 136 K CG 67.4 16.5 21.9 11 A 136 K CD 68.4 15.3 22.2 11 A 136 K CE 69.8 15.9 22.2 12 A 136 K NZ 70.9 14.8 22.3 14 A 136 K C 65.4 17.8 20.2 10 A 136 K O 66.0 18.9 20.3 11 A 137 Y N 65.2 17.2 19.1 11 A 137 Y CA 65.5 17.8 17.8 10 A 137 Y CB 65.3 16.8 16.6 11 A 137 Y CG 65.7 17.3 15.3 11 A 137 Y CD1 64.8 18.0 14.5 13 A 137 Y CE1 65.1 18.4 13.2 14 A 137 Y CD2 66.9 17.0 14.7 11 A 137 Y CE2 67.3 17.4 13.4 13 A 137 Y CZ 66.4 18.1 12.7 14 A 137 Y OH 66.7 18.5 11.4 16 A 137 Y C 64.7 19.1 17.5 12 A 137 Y O 65.3 20.1 17.1 12 A 138 I N 63.4 19.1 17.8 10 A 138 I CA 62.6 20.3 17.6 10 A 138 I CB 61.1 20.0 18.0 10 A 138 I CG2 60.3 21.3 17.9 11 A 138 I CG1 60.6 18.9 17.1 11 A 138 I CD1 59.2 18.4 17.5 12 A 138 I C 63.1 21.4 18.5 12 A 138 I O 63.4 22.5 18.0 11 A 139 H N 63.3 21.2 19.8 11 A 139 H CA 63.8 22.2 20.7 11 A 139 H CB 63.7 21.7 22.1 12 A 139 H CG 62.3 21.7 22.7 10 A 139 H CD2 61.2 22.1 22.1 11 A 139 H ND1 62.0 21.4 24.0 10 A 139 H CE1 60.7 21.5 24.2 12 A 139 H NE2 60.2 21.9 23.0 11 A 139 H C 65.2 22.7 20.3 11 A 139 H O 65.6 23.9 20.6 12 A 140 S N 66.1 21.8 19.8 11 A 140 S CA 67.4 22.2 19.4 12 A 140 S CB 68.3 20.9 19.1 12 A 140 S OG 68.0 20.5 17.8 12 A 140 S C 67.4 23.1 18.2 14 A 140 S O 68.4 23.8 18.0 15 A 141 A N 66.3 23.2 17.5 13 A 141 A CA 66.2 24.1 16.3 13 A 141 A CB 65.3 23.4 15.2 14 A 141 A C 65.5 25.4 16.8 13 A 141 A O 65.2 26.2 15.9 14 A 142 N N 65.4 25.6 18.1 13 A 142 N CA 64.8 26.8 18.7 14 A 142 N CB 65.5 28.0 18.2 16 A 142 N CG 65.3 29.2 19.1 18 A 142 N OD1 65.3 29.1 20.4 19 A 142 N ND2 65.1 30.4 18.6 19 A 142 N C 63.3 26.9 18.3 13 A 142 N O 62.7 28.0 18.2 14 A 143 V N 62.6 25.7 18.1 12 A 143 V CA 61.2 25.7 17.8 12 A 143 V CB 61.0 24.9 16.4 12 A 143 V CG1 59.5 24.7 16.1 13 A 143 V CG2 61.7 25.7 15.3 14 A 143 V C 60.4 25.0 18.9 12 A 143 V O 60.9 24.1 19.6 12 A 144 L N 59.1 25.4 19.0 12 A 144 L CA 58.2 24.9 19.9 13 A 144 L CB 57.7 26.0 20.8 13 A 144 L CG 58.7 26.9 21.5 13 A 144 L CD1 58.0 28.0 22.2 16 A 144 L CD2 59.5 26.1 22.5 16 A 144 L C 57.0 24.3 19.1 12 A 144 L O 56.5 24.9 18.2 13 A 145 H N 56.6 23.1 19.5 11 A 145 H CA 55.4 22.4 18.8 11 A 145 H CB 55.4 20.9 19.0 10 A 145 H CG 54.3 20.2 18.3 12 A 145 H CD2 54.4 19.4 17.1 11 A 145 H ND1 53.0 20.2 18.6 12 A 145 H CE1 52.3 19.5 17.7 12 A 145 H NE2 53.1 19.0 16.8 12 A 145 H C 54.1 23.1 19.2 12 A 145 H O 53.3 23.5 18.3 12 A 146 R N 53.9 23.2 20.5 11 A 146 R CA 52.7 23.9 21.1 11 A 146 R CB 52.6 25.3 20.6 12 A 146 R CG 53.9 26.1 20.9 14 A 146 R CD 53.9 27.5 20.3 16 A 146 R NE 53.1 28.5 21.1 18 A 146 R CZ 52.0 29.1 20.6 20 A 146 R NH1 51.6 28.9 19.4 19 A 146 R NH2 51.4 30.0 21.4 20 A 146 R C 51.4 23.2 21.0 12 A 146 R O 50.4 23.7 21.4 15 A 147 D N 51.3 22.0 20.4 11 A 147 D CA 50.0 21.3 20.4 12 A 147 D CB 49.2 21.7 19.1 13 A 147 D CG 47.7 21.3 19.3 13 A 147 D OD1 47.2 21.2 20.4 15 A 147 D OD2 47.0 21.1 18.2 18 A 147 D C 50.2 19.7 20.4 12 A 147 D O 49.6 19.0 19.7 13 A 148 L N 51.2 19.3 21.3 11 A 148 L CA 51.4 17.9 21.4 11 A 148 L CB 52.7 17.6 22.2 11 A 148 L CG 54.0 18.1 21.5 12 A 148 L CD1 55.2 18.0 22.5 12 A 148 L CD2 54.3 17.3 20.3 14 A 148 L C 50.2 17.2 22.2 11 A 148 L O 49.8 17.7 23.2 12 A 149 K N 49.7 16.1 21.6 12 A 149 K CA 48.6 15.4 22.1 13 A 149 K CB 47.3 16.1 21.9 15 A 149 K CG 47.0 16.5 20.5 14 A 149 K CD 45.7 17.4 20.4 16 A 149 K CE 45.4 17.9 19.0 17 A 149 K NZ 44.1 18.6 19.0 19 A 149 K C 48.6 14.0 21.4 13 A 149 K O 49.2 13.9 20.4 13 A 150 P N 47.9 13.0 21.9 13 A 150 P CD 47.1 13.0 23.2 14 A 150 P CA 47.8 11.7 21.3 14 A 150 P CB 46.8 10.9 22.1 14 A 150 P CG 47.0 11.5 23.5 14 A 150 P C 47.5 11.7 19.8 15 A 150 P O 48.1 10.9 19.0 15 A 151 S N 46.6 12.5 19.3 15 A 151 S CA 46.2 12.5 17.9 16 A 151 S CB 44.9 13.2 17.7 17 A 151 S OG 45.0 14.6 18.0 18 A 151 S C 47.3 13.0 17.0 16 A 151 S O 47.2 12.9 15.8 17 A 152 N N 48.3 13.7 17.5 15 A 152 N CA 49.4 14.2 16.7 15 A 152 N CB 49.7 15.7 17.2 15 A 152 N CG 48.7 16.7 16.7 17 A 152 N OD1 48.6 17.8 17.2 18 A 152 N ND2 48.0 16.3 15.7 15 A 152 N C 50.6 13.3 16.8 15 A 152 N O 51.7 13.8 16.4 15 A 153 L N 50.5 12.1 17.3 13 A 153 L CA 51.6 11.1 17.4 14 A 153 L CB 51.8 10.7 18.8 14 A 153 L CG 52.1 11.9 19.8 12 A 153 L CD1 52.2 11.3 21.2 14 A 153 L CD2 53.4 12.6 19.4 13 A 153 L C 51.2 9.9 16.5 15 A 153 L O 50.4 9.1 16.9 15 A 154 L N 51.8 9.9 15.3 15 A 154 L CA 51.5 8.8 14.4 15 A 154 L CB 51.7 9.3 12.9 15 A 154 L CG 51.1 10.6 12.6 16 A 154 L CD1 51.5 11.0 11.2 18 A 154 L CD2 49.6 10.6 12.8 20 A 154 L C 52.3 7.5 14.6 15 A 154 L O 53.4 7.6 15.0 15 A 155 L N 51.7 6.4 14.4 17 A 155 L CA 52.3 5.1 14.6 18 A 155 L CB 51.8 4.5 15.9 20 A 155 L CG 51.7 5.3 17.2 22 A 155 L CD1 50.8 4.7 18.2 22 A 155 L CD2 53.0 5.7 17.7 22 A 155 L C 52.1 4.0 13.5 20 A 155 L O 51.1 4.1 12.8 19 A 156 N N 53.0 3.1 13.4 21 A 156 N CA 52.8 2.0 12.5 23 A 156 N CB 53.9 2.1 11.3 23 A 156 N CG 55.3 2.0 11.8 23 A 156 N OD1 55.6 1.4 12.9 23 A 156 N ND2 56.2 2.6 11.0 26 A 156 N C 53.0 0.6 13.2 23 A 156 N O 53.2 0.6 14.4 22 A 157 T N 52.8 −0.5 12.5 26 A 157 T CA 52.9 −1.8 13.2 28 A 157 T CB 52.6 −3.0 12.2 30 A 157 T OG1 53.1 −2.6 10.9 33 A 157 T CG2 51.1 −3.2 12.1 32 A 157 T C 54.3 −2.1 13.8 27 A 157 T O 54.4 −2.8 14.8 28 A 158 T N 55.4 −1.6 13.2 25 A 158 T CA 56.7 −1.8 13.8 24 A 158 T CB 57.8 −1.6 12.7 26 A 158 T OG1 57.5 −0.3 12.0 30 A 158 T CG2 57.7 −2.7 11.6 27 A 158 T C 56.9 −0.9 15.0 22 A 158 T O 58.1 −0.8 15.5 22 A 159 C N 55.9 −0.2 15.4 20 A 159 C CA 56.0 0.7 16.6 19 A 159 C CB 56.4 −0.0 17.8 19 A 159 C SG 55.2 −1.2 18.5 22 A 159 C C 56.8 2.0 16.4 17 A 159 C O 57.2 2.6 17.3 17 A 160 D N 57.0 2.4 15.1 17 A 160 D CA 57.8 3.6 14.9 16 A 160 D CB 58.2 3.7 13.4 18 A 160 D CG 59.2 2.7 13.0 20 A 160 D OD1 60.2 2.5 13.7 21 A 160 D OD2 59.0 2.0 11.9 27 A 160 D C 56.8 4.7 15.2 15 A 160 D O 55.6 4.6 14.9 17 A 161 L N 57.3 5.8 15.8 13 A 161 L CA 56.4 6.9 16.1 13 A 161 L CB 56.4 7.1 17.7 13 A 161 L CG 55.6 8.2 18.3 13 A 161 L CD1 55.1 7.9 19.7 14 A 161 L CD2 56.4 9.5 18.3 13 A 161 L C 56.9 8.2 15.5 14 A 161 L O 58.1 8.5 15.5 14 A 162 K N 56.0 9.0 14.9 14 A 162 K CA 56.4 10.3 14.3 14 A 162 K CB 56.3 10.2 12.7 15 A 162 K CG 57.4 9.3 12.1 17 A 162 K CD 57.2 9.2 10.6 19 A 162 K CE 58.2 8.2 10.0 21 A 162 K NZ 59.6 8.6 10.1 25 A 162 K C 55.4 11.4 14.7 13 A 162 K O 54.2 11.3 14.7 14 A 163 I N 56.0 12.5 15.1 13 A 163 I CA 55.3 13.7 15.6 13 A 163 I CB 56.2 14.6 16.4 12 A 163 I CG2 55.4 15.9 16.8 13 A 163 I CG1 56.6 13.9 17.7 12 A 163 I CD1 57.8 14.6 18.4 12 A 163 I C 54.8 14.5 14.3 14 A 163 I O 55.6 14.7 13.4 13 A 164 C N 53.5 14.9 14.3 13 A 164 C CA 53.0 15.6 13.2 15 A 164 C CB 52.1 14.7 12.3 16 A 164 C SG 50.5 14.3 13.1 18 A 164 C C 52.2 16.8 13.6 15 A 164 C O 52.1 17.1 14.8 14 A 165 D N 51.7 17.6 12.6 16 A 165 D CA 50.8 18.8 12.8 18 A 165 D CB 49.6 18.4 13.6 21 A 165 D CG 48.5 17.8 12.7 26 A 165 D OD1 48.8 16.9 12.0 29 A 165 D OD2 47.3 18.3 12.8 30 A 165 D C 51.5 20.0 13.5 17 A 165 D O 51.3 20.2 14.7 18 A 166 F N 52.4 20.7 12.8 16 A 166 F CA 53.1 21.8 13.3 16 A 166 F CB 54.5 21.9 12.7 17 A 166 F CG 55.4 20.8 13.3 16 A 166 F CD1 55.2 19.4 13.1 17 A 166 F CD2 56.5 21.2 14.2 16 A 166 F CE1 56.0 18.5 13.6 17 A 166 F CE2 57.3 20.2 14.7 16 A 166 F CZ 57.1 18.9 14.4 16 A 166 F C 52.4 23.2 12.9 16 A 166 F O 53.1 24.2 12.8 17 A 167 G N 51.1 23.2 12.8 16 A 167 G CA 50.4 24.4 12.5 17 A 167 G C 50.4 25.5 13.5 18 A 167 G O 50.3 26.7 13.2 18 A 168 L N 50.6 25.1 14.8 16 A 168 L CA 50.6 26.1 15.9 15 A 168 L CB 49.7 25.6 17.0 16 A 168 L CG 48.2 25.5 16.7 19 A 168 L CD1 47.5 25.1 18.0 21 A 168 L CD2 47.7 26.9 16.2 19 A 168 L C 52.0 26.3 16.4 13 A 168 L O 52.2 26.9 17.4 14 A 169 A N 53.0 25.7 15.7 14 A 169 A CA 54.4 25.9 16.1 16 A 169 A CB 55.3 24.9 15.3 16 A 169 A C 54.9 27.3 16.0 18 A 169 A O 54.5 28.1 15.1 20 A 170 R N 55.9 27.6 16.8 17 A 170 R CA 56.5 29.0 16.8 16 A 170 R CB 55.8 29.9 17.9 18 A 170 R CG 54.3 30.0 17.7 21 A 170 R CD 54.0 30.8 16.4 25 A 170 R NE 54.4 32.2 16.5 29 A 170 R CZ 53.8 33.1 17.1 31 A 170 R NH1 52.6 32.8 17.8 34 A 170 R NH2 54.2 34.4 17.2 32 A 170 R C 58.0 28.9 17.2 17 A 170 R O 58.5 27.9 17.7 15 A 171 V N 58.7 30.0 16.9 16 A 171 V CA 60.1 30.1 17.2 15 A 171 V CB 60.9 31.1 16.4 15 A 171 V CG1 62.3 31.4 16.9 16 A 171 V CG2 61.0 30.6 14.9 16 A 171 V C 60.1 30.5 18.7 15 A 171 V O 59.4 31.4 19.1 18 A 172 A N 60.9 29.8 19.5 16 A 172 A CA 60.9 30.1 21.0 16 A 172 A CB 61.9 29.2 21.7 16 A 172 A C 61.3 31.6 21.2 17 A 172 A O 62.1 32.2 20.5 19 A 173 D N 60.7 32.1 22.3 17 A 173 D CA 60.9 33.5 22.6 19 A 173 D CB 60.0 34.4 21.8 20 A 173 D CG 60.4 35.9 21.9 22 A 173 D OD1 61.4 36.3 22.6 24 A 173 D OD2 59.6 36.7 21.3 25 A 173 D C 60.7 33.7 24.1 19 A 173 D O 59.7 34.4 24.5 18 A 174 P N 61.5 33.2 25.0 20 A 174 P CD 62.7 32.3 24.6 21 A 174 P CA 61.4 33.3 26.4 22 A 174 P CB 62.5 32.4 27.0 23 A 174 P CG 63.5 32.4 25.9 21 A 174 P C 61.4 34.7 27.0 23 A 174 P O 60.8 35.0 28.0 25 A 175 D N 62.1 35.6 26.3 24 A 175 D CA 62.2 37.0 26.8 26 A 175 D CB 63.3 37.7 26.1 29 A 175 D CG 64.7 37.2 26.4 32 A 175 D OD1 64.9 37.0 27.6 35 A 175 D OD2 65.5 36.9 25.5 37 A 175 D C 60.8 37.8 26.6 26 A 175 D O 60.7 38.8 27.2 26 A 176 H N 59.9 37.2 25.8 24 A 176 H CA 58.6 37.9 25.6 24 A 176 H CB 58.6 38.4 24.1 27 A 176 H CG 59.6 39.4 23.8 28 A 176 H CD2 59.6 40.7 23.5 30 A 176 H ND1 61.0 39.0 23.7 30 A 176 H CE1 61.7 40.1 23.3 30 A 176 H NE2 60.9 41.1 23.2 31 A 176 H C 57.5 37.0 25.8 22 A 176 H O 56.4 37.0 25.2 23 A 177 D N 57.7 36.1 26.8 21 A 177 D CA 56.7 35.1 27.2 21 A 177 D CB 57.4 33.9 27.8 20 A 177 D CG 56.4 32.7 28.2 20 A 177 D OD1 56.1 32.5 29.4 21 A 177 D OD2 56.0 32.0 27.2 24 A 177 D C 55.6 35.6 28.1 21 A 177 D O 54.5 35.0 28.2 19 A 178 H N 55.9 36.6 28.9 22 A 178 H CA 54.9 37.2 29.8 23 A 178 H CB 55.6 38.2 30.8 27 A 178 H CG 56.5 39.1 30.1 32 A 178 H CD2 56.6 40.5 30.1 34 A 178 H ND1 57.5 38.7 29.2 34 A 178 H CE1 58.2 39.8 28.8 35 A 178 H NE2 57.7 40.8 29.3 35 A 178 H C 53.6 37.8 29.3 22 A 178 H O 53.7 38.6 28.3 23 A 179 T N 52.5 37.5 29.9 20 A 179 T CA 51.2 38.1 29.6 19 A 179 T CB 50.5 37.2 28.4 20 A 179 T OG1 49.3 37.9 28.0 23 A 179 T CG2 50.2 35.8 28.9 19 A 179 T C 50.3 38.0 30.8 18 A 179 T O 50.8 37.6 31.9 18 A 180 G N 49.1 38.6 30.7 17 A 180 G CA 48.2 38.6 31.8 18 A 180 G C 47.5 37.4 32.2 19 A 180 G O 47.7 36.3 31.6 21 A 181 F N 46.7 37.5 33.3 16 A 181 F CA 46.0 36.4 33.9 15 A 181 F CB 45.5 36.8 35.3 14 A 181 F CG 44.6 35.9 36.1 14 A 181 F CD1 45.0 34.6 36.3 17 A 181 F CD2 43.4 36.3 36.6 15 A 181 F CE1 44.2 33.7 37.1 18 A 181 F CE2 42.6 35.5 37.4 16 A 181 F CZ 43.0 34.2 37.6 16 A 181 F C 44.7 36.1 33.0 16 A 181 F O 44.0 37.0 32.6 17 A 182 L N 44.5 34.8 32.8 15 A 182 L CA 43.3 34.3 32.0 16 A 182 L CB 42.0 34.6 32.8 18 A 182 L CG 41.9 34.0 34.2 17 A 182 L CD1 40.5 34.3 34.8 19 A 182 L CD2 42.1 32.4 34.1 19 A 182 L C 43.3 34.9 30.6 18 A 182 L O 42.2 35.3 30.1 20 A 183 T N 44.4 34.9 29.9 20 A 183 T CA 44.5 35.4 28.5 23 A 183 T CB 46.0 35.9 28.2 25 A 183 T OG1 46.3 37.0 29.1 27 A 183 T CG2 46.1 36.3 26.7 26 A 183 T C 44.2 34.2 27.6 25 A 183 T O 44.6 33.1 27.8 27 A 184 E N 43.4 34.5 26.6 27 A 184 E CA 43.0 33.5 25.6 29 A 184 E CB 42.2 34.2 24.5 32 A 184 E CG 41.6 33.2 23.4 37 A 184 E CD 40.8 33.8 22.4 40 A 184 E OE1 39.8 34.5 22.7 41 A 184 E OE2 41.1 33.7 21.2 42 A 184 E C 44.2 32.7 25.0 28 A 184 E O 45.2 33.3 24.7 29 A 185 Y N 43.9 31.4 24.7 28 A 185 Y CA 45.0 30.6 24.2 28 A 185 Y CB 45.6 29.7 25.3 26 A 185 Y CG 46.9 29.1 24.9 25 A 185 Y CD1 48.0 30.0 24.6 25 A 185 Y CE1 49.3 29.5 24.3 25 A 185 Y CD2 47.2 27.8 24.8 26 A 185 Y CE2 48.4 27.3 24.5 25 A 185 Y CZ 49.5 28.1 24.2 25 A 185 Y OH 50.7 27.6 23.9 25 A 185 Y C 44.3 29.7 23.1 28 A 185 Y O 43.1 29.4 23.2 28 A 186 V N 45.1 29.2 22.1 27 A 186 V CA 44.6 28.4 21.0 27 A 186 V CB 45.1 28.9 19.7 28 A 186 V CG1 46.6 28.9 19.7 29 A 186 V CG2 44.6 28.0 18.5 29 A 186 V C 44.8 26.9 21.1 26 A 186 V O 43.9 26.1 20.7 28 A 187 A N 45.9 26.5 21.7 24 A 187 A CA 46.2 25.0 21.8 24 A 187 A CB 47.6 24.8 22.4 25 A 187 A C 45.2 24.2 22.6 22 A 187 A O 44.5 24.8 23.4 23 A 188 T N 45.1 22.9 22.3 20 A 188 T CA 44.2 22.0 23.0 17 A 188 T CB 44.5 20.6 22.5 15 A 188 T OG1 44.7 20.6 21.1 15 A 188 T CG2 43.3 19.7 22.9 15 A 188 T C 44.2 22.1 24.5 18 A 188 T O 45.2 21.8 25.2 17 A 189 R N 43.0 22.4 25.0 16 A 189 R CA 42.8 22.6 26.5 15 A 189 R CB 41.3 22.7 26.8 17 A 189 R CG 41.0 23.2 28.2 19 A 189 R CD 39.5 23.1 28.5 22 A 189 R NE 38.7 23.8 27.5 22 A 189 R CZ 37.7 23.2 26.9 24 A 189 R NH1 37.3 22.0 27.2 25 A 189 R NH2 37.0 23.9 26.0 27 A 189 R C 43.4 21.6 27.5 15 A 189 R O 44.1 21.9 28.4 15 A 190 W N 43.0 20.3 27.3 16 A 190 W CA 43.5 19.2 28.2 15 A 190 W CB 42.9 17.9 27.8 17 A 190 W CG 41.4 17.8 27.9 18 A 190 W CD2 40.6 16.7 27.4 20 A 190 W CE2 39.3 17.0 27.6 19 A 190 W CE3 40.9 15.5 26.7 20 A 190 W CD1 40.6 18.7 28.4 20 A 190 W NE1 39.3 18.3 28.3 20 A 190 W CZ2 38.2 16.2 27.3 21 A 190 W CZ3 39.9 14.7 26.3 22 A 190 W CH2 38.5 15.0 26.6 22 A 190 W C 45.0 19.1 28.4 14 A 190 W O 45.5 18.6 29.4 14 A 191 Y N 45.8 19.6 27.4 13 A 191 Y CA 47.3 19.5 27.4 12 A 191 Y CB 47.7 18.8 26.1 12 A 191 Y CG 47.0 17.5 25.8 12 A 191 Y CD1 47.4 16.3 26.3 12 A 191 Y CE1 46.6 15.1 26.2 13 A 191 Y CD2 45.8 17.6 25.1 13 A 191 Y CE2 45.0 16.4 24.9 13 A 191 Y CZ 45.4 15.2 25.5 13 A 191 Y OH 44.6 14.1 25.4 14 A 191 Y C 48.0 20.8 27.7 12 A 191 Y O 49.2 20.8 27.6 11 A 192 R N 47.3 21.8 28.2 12 A 192 R CA 47.8 23.1 28.5 12 A 192 R CB 46.7 24.2 28.5 13 A 192 R CG 46.1 24.5 27.1 17 A 192 R CD 45.0 25.5 27.3 17 A 192 R NE 44.3 25.8 26.0 17 A 192 R CZ 43.1 26.2 25.9 21 A 192 R NH1 42.4 26.5 27.0 22 A 192 R NH2 42.5 26.4 24.8 23 A 192 R C 48.5 23.2 29.9 11 A 192 R O 47.9 22.8 30.9 12 A 193 A N 49.7 23.7 29.9 11 A 193 A CA 50.4 23.9 31.2 10 A 193 A CB 51.8 24.3 30.9 11 A 193 A C 49.7 24.9 32.1 12 A 193 A O 49.1 25.9 31.6 12 A 194 P N 49.8 24.8 33.4 12 A 194 P CD 50.7 23.9 34.2 12 A 194 P CA 49.2 25.8 34.3 12 A 194 P CB 49.6 25.3 35.7 12 A 194 P CG 50.9 24.6 35.5 13 A 194 P C 49.5 27.2 34.0 12 A 194 P O 48.6 28.1 34.1 13 A 195 E N 50.8 27.5 33.7 12 A 195 E CA 51.2 28.9 33.5 12 A 195 E CB 52.7 29.0 33.3 12 A 195 E CG 53.2 28.2 32.0 11 A 195 E CD 53.7 26.8 32.4 14 A 195 E OE1 53.2 26.3 33.4 13 A 195 E OE2 54.5 26.3 31.6 14 A 195 E C 50.5 29.6 32.3 13 A 195 E O 50.4 30.8 32.2 14 A 196 I N 49.9 28.8 31.4 12 A 196 I CA 49.2 29.4 30.2 13 A 196 I CB 48.6 28.3 29.3 13 A 196 I CG2 47.7 28.9 28.3 15 A 196 I CG1 49.8 27.6 28.5 14 A 196 I CD1 50.7 28.6 27.7 16 A 196 I C 48.0 30.2 30.7 13 A 196 I O 47.7 31.3 30.2 13 A 197 M N 47.4 29.8 31.8 12 A 197 M CA 46.2 30.5 32.4 13 A 197 M CB 45.3 29.4 33.1 14 A 197 M CG 44.5 28.5 32.2 15 A 197 M SD 45.4 27.2 31.4 15 A 197 M CE 45.6 26.0 32.7 16 A 197 M C 46.6 31.5 33.4 15 A 197 M O 45.8 32.3 33.8 15 A 198 L N 47.9 31.5 33.8 13 A 198 L CA 48.4 32.5 34.8 14 A 198 L CB 49.1 31.7 35.9 14 A 198 L CG 48.4 30.6 36.7 15 A 198 L CD1 49.4 29.7 37.4 16 A 198 L CD2 47.3 31.2 37.6 16 A 198 L C 49.2 33.6 34.3 14 A 198 L O 49.0 34.8 34.8 15 A 199 N N 50.2 33.4 33.4 15 A 199 N CA 51.1 34.4 33.0 15 A 199 N CB 52.1 34.7 34.1 16 A 199 N CG 52.9 33.4 34.4 19 A 199 N OD1 53.2 32.6 33.6 19 A 199 N ND2 53.3 33.3 35.7 20 A 199 N C 51.9 34.1 31.7 16 A 199 N O 52.9 34.9 31.4 17 A 200 S N 51.6 33.1 30.9 14 A 200 S CA 52.4 32.7 29.8 15 A 200 S CB 53.1 31.4 30.1 15 A 200 S OG 53.8 30.9 28.9 17 A 200 S C 51.7 32.7 28.4 15 A 200 S O 50.6 32.2 28.3 16 A 201 K N 52.4 33.1 27.4 17 A 201 K CA 51.9 33.1 26.0 16 A 201 K CB 52.5 34.2 25.2 19 A 201 K CG 52.0 35.6 25.6 22 A 201 K CD 52.6 36.7 24.7 23 A 201 K CE 52.1 38.0 25.0 25 A 201 K NZ 52.7 39.1 24.1 28 A 201 K C 52.3 31.8 25.3 16 A 201 K O 52.0 31.5 24.2 16 A 202 G N 53.1 30.9 26.0 15 A 202 G CA 53.5 29.6 25.5 16 A 202 G C 54.7 29.8 24.5 16 A 202 G O 54.7 29.1 23.5 15 A 203 Y N 55.6 30.6 24.9 16 A 203 Y CA 56.8 30.8 24.0 16 A 203 Y CB 57.0 32.3 23.7 18 A 203 Y CG 55.9 33.0 22.9 19 A 203 Y CD1 55.0 32.2 22.2 21 A 203 Y CE1 54.0 32.9 21.4 24 A 203 Y CD2 55.8 34.4 22.8 22 A 203 Y CE2 54.8 35.0 22.0 22 A 203 Y CZ 53.9 34.2 21.3 23 A 203 Y OH 53.0 34.9 20.6 27 A 203 Y C 58.1 30.3 24.6 16 A 203 Y O 59.2 30.7 24.2 17 A 204 T N 58.0 29.3 25.6 17 A 204 T CA 59.1 28.7 26.2 16 A 204 T CB 59.3 29.0 27.6 20 A 204 T OG1 58.3 28.4 28.4 25 A 204 T CG2 59.2 30.6 27.8 20 A 204 T C 59.0 27.2 26.0 15 A 204 T O 57.9 26.6 26.0 16 A 205 K N 60.2 26.5 25.9 15 A 205 K CA 60.2 25.0 25.8 13 A 205 K CB 61.7 24.6 25.7 13 A 205 K CG 62.4 25.1 24.4 13 A 205 K CD 63.9 24.9 24.5 14 A 205 K CE 64.6 25.5 23.3 14 A 205 K NZ 66.1 25.3 23.3 16 A 205 K C 59.5 24.2 26.8 12 A 205 K O 59.0 23.1 26.5 12 A 206 S N 59.4 24.8 28.0 12 A 206 S CA 58.7 24.1 29.1 13 A 206 S CB 58.8 24.9 30.4 14 A 206 S OG 58.4 26.3 30.2 17 A 206 S C 57.2 23.8 28.8 12 A 206 S O 56.6 22.9 29.4 12 A 207 I N 56.6 24.6 27.9 11 A 207 I CA 55.2 24.3 27.5 13 A 207 I CB 54.7 25.4 26.5 15 A 207 I CG2 55.3 25.3 25.2 19 A 207 I CG1 53.2 25.4 26.4 20 A 207 I CD1 52.5 25.7 27.7 23 A 207 I C 55.0 22.9 26.9 12 A 207 I O 54.0 22.2 27.2 12 A 208 D N 56.0 22.5 26.1 10 A 208 D CA 55.9 21.2 25.4 10 A 208 D CB 56.9 21.1 24.3 9 A 208 D CG 56.5 21.8 23.0 10 A 208 D OD1 55.3 22.0 22.7 11 A 208 D OD2 57.4 22.2 22.2 11 A 208 D C 56.1 20.0 26.4 10 A 208 D O 55.5 19.0 26.3 10 A 209 I N 57.0 20.2 27.4 10 A 209 I CA 57.3 19.2 28.4 11 A 209 I CB 58.5 19.6 29.3 10 A 209 I CG2 58.6 18.6 30.4 12 A 209 I CG1 59.8 19.6 28.5 12 A 209 I CD1 60.2 18.3 27.9 15 A 209 I C 56.0 18.9 29.2 10 A 209 I O 55.7 17.7 29.4 11 A 210 W N 55.2 19.9 29.5 10 A 210 W CA 54.0 19.7 30.3 10 A 210 W CB 53.3 21.0 30.6 11 A 210 W CG 52.0 20.8 31.3 8 A 210 W CD2 51.8 20.7 32.7 10 A 210 W CE2 50.4 20.4 33.0 9 A 210 W CE3 52.7 20.8 33.8 11 A 210 W CD1 50.7 20.5 30.8 10 A 210 W NE1 49.8 20.3 31.8 11 A 210 W CZ2 49.9 20.3 34.3 10 A 210 W CZ3 52.1 20.7 35.1 12 A 210 W CH2 50.8 20.4 35.3 11 A 210 W C 53.1 18.8 29.4 10 A 210 W O 52.5 17.8 29.9 11 A 211 S N 52.9 19.1 28.1 10 A 211 S CA 52.1 18.3 27.3 9 A 211 S CB 52.0 18.9 25.8 10 A 211 S OG 51.6 20.2 25.9 11 A 211 S C 52.5 16.8 27.2 10 A 211 S O 51.7 15.9 27.3 11 A 212 V N 53.8 16.6 27.1 10 A 212 V CA 54.3 15.2 27.1 11 A 212 V CB 55.9 15.2 26.9 12 A 212 V CG1 56.4 13.8 26.9 12 A 212 V CG2 56.2 15.8 25.5 13 A 212 V C 54.0 14.5 28.4 11 A 212 V O 53.6 13.3 28.4 11 A 213 G N 54.1 15.2 29.5 10 A 213 G CA 53.7 14.6 30.8 10 A 213 G C 52.2 14.2 30.8 11 A 213 G O 51.9 13.1 31.3 11 A 214 C N 51.4 15.0 30.2 11 A 214 C CA 49.9 14.7 30.1 12 A 214 C CB 49.1 15.8 29.6 12 A 214 C SG 49.0 17.3 30.6 12 A 214 C C 49.7 13.4 29.3 14 A 214 C O 48.9 12.6 29.6 14 A 215 I N 50.5 13.3 28.2 12 A 215 I CA 50.5 12.1 27.3 12 A 215 I CB 51.3 12.4 26.0 12 A 215 I CG2 51.4 11.1 25.2 14 A 215 I CG1 50.7 13.5 25.2 12 A 215 I CD1 51.6 14.1 24.1 14 A 215 I C 50.9 10.9 28.0 12 A 215 I O 50.3 9.8 27.9 12 A 216 L N 52.0 11.0 28.8 12 A 216 L CA 52.4 9.8 29.6 14 A 216 L CB 53.7 10.1 30.4 13 A 216 L CG 54.2 9.1 31.4 13 A 216 L CD1 54.5 7.8 30.7 12 A 216 L CD2 55.5 9.6 32.0 12 A 216 L C 51.3 9.3 30.6 14 A 216 L O 51.1 8.1 30.6 14 A 217 A N 50.7 10.2 31.3 14 A 217 A CA 49.6 9.9 32.2 14 A 217 A CB 49.1 11.1 32.9 14 A 217 A C 48.5 9.2 31.5 16 A 217 A O 47.9 8.2 32.0 17 A 218 E N 48.2 9.7 30.3 14 A 218 E CA 47.1 9.1 29.5 15 A 218 E CB 46.8 10.0 28.3 15 A 218 E CG 45.4 9.8 27.7 17 A 218 E CD 44.9 10.9 26.9 18 A 218 E OE1 45.3 12.1 27.1 16 A 218 E OE2 44.0 10.7 26.0 20 A 218 E C 47.5 7.7 29.0 16 A 218 E O 46.6 6.8 28.9 16 A 219 M N 48.7 7.4 28.7 15 A 219 M CA 49.1 6.1 28.3 16 A 219 M CB 50.6 6.0 27.7 13 A 219 M CG 50.7 6.7 26.4 15 A 219 M SD 52.3 6.3 25.5 15 A 219 M CE 53.4 7.4 26.3 14 A 219 M C 49.0 5.1 29.5 17 A 219 M O 48.8 3.9 29.3 17 A 220 L N 49.2 5.6 30.7 16 A 220 L CA 49.2 4.8 31.9 18 A 220 L CB 49.9 5.5 33.0 18 A 220 L CG 51.4 5.7 32.9 18 A 220 L CD1 51.9 6.6 34.1 19 A 220 L CD2 52.1 4.4 32.9 19 A 220 L C 47.8 4.3 32.3 20 A 220 L O 47.6 3.3 32.9 21 A 221 S N 46.8 5.1 31.9 20 A 221 S CA 45.4 4.8 32.3 21 A 221 S CB 45.0 5.8 33.4 21 A 221 S OG 45.0 7.1 32.9 26 A 221 S C 44.3 4.8 31.2 22 A 221 S O 43.2 4.4 31.5 24 A 222 N N 44.7 5.2 30.0 21 A 222 N CA 43.7 5.3 28.9 21 A 222 N CB 43.1 3.9 28.7 21 A 222 N CG 44.0 2.9 28.0 20 A 222 N OD1 44.0 2.8 26.8 24 A 222 N ND2 44.7 2.2 28.9 22 A 222 N C 42.7 6.4 29.1 22 A 222 N O 41.6 6.3 28.6 25 A 223 R N 43.0 7.4 29.9 22 A 223 R CA 42.1 8.5 30.2 22 A 223 R CB 41.3 8.2 31.5 27 A 223 R CG 42.1 8.0 32.7 34 A 223 R CD 41.3 7.8 33.9 40 A 223 R NE 42.1 7.5 35.1 45 A 223 R CZ 43.0 8.4 35.6 48 A 223 R NH1 43.2 9.6 35.1 48 A 223 R NH2 43.7 8.0 36.7 49 A 223 R C 42.9 9.7 30.4 19 A 223 R O 44.0 9.7 30.9 18 A 224 P N 42.3 10.9 29.9 18 A 224 P CD 41.1 11.1 29.2 19 A 224 P CA 43.1 12.1 30.1 17 A 224 P CB 42.2 13.2 29.3 18 A 224 P CG 40.8 12.6 29.4 21 A 224 P C 43.2 12.5 31.6 17 A 224 P O 42.2 12.3 32.4 16 A 225 I N 44.4 12.9 32.0 16 A 225 I CA 44.6 13.2 33.4 16 A 225 I CB 46.1 13.2 33.8 16 A 225 I CG2 46.9 14.2 32.9 16 A 225 I CG1 46.3 13.5 35.3 18 A 225 I CD1 47.7 13.5 35.7 21 A 225 I C 43.9 14.5 33.9 16 A 225 I O 43.4 14.6 35.0 18 A 226 F N 43.8 15.5 33.0 16 A 226 F CA 43.2 16.8 33.4 16 A 226 F CB 44.3 17.9 33.4 15 A 226 F CG 45.4 17.6 34.4 13 A 226 F CD1 45.2 17.4 35.7 14 A 226 F CD2 46.7 17.6 33.9 13 A 226 F CE1 46.3 17.2 36.6 14 A 226 F CE2 47.8 17.4 34.7 14 A 226 F CZ 47.6 17.2 36.1 15 A 226 F C 42.1 17.2 32.3 15 A 226 F O 42.4 18.1 31.5 17 A 227 P N 41.0 16.6 32.3 18 A 227 P CD 40.6 15.4 33.2 18 A 227 P CA 39.9 16.9 31.4 18 A 227 P CB 39.1 15.5 31.4 19 A 227 P CG 39.2 15.1 32.8 19 A 227 P C 39.0 18.1 31.7 20 A 227 P O 37.8 17.9 32.0 21 A 228 G N 39.6 19.3 31.7 21 A 228 G CA 38.8 20.5 31.9 23 A 228 G C 37.6 20.6 31.0 23 A 228 G O 37.8 20.3 29.8 23 A 229 K N 36.5 21.1 31.5 25 A 229 K CA 35.3 21.3 30.7 27 A 229 K CB 34.0 21.1 31.5 29 A 229 K CG 33.8 19.7 32.1 33 A 229 K CD 32.6 19.6 32.9 36 A 229 K CE 32.3 18.2 33.5 39 A 229 K NZ 33.4 17.8 34.4 39 A 229 K C 35.3 22.6 30.0 26 A 229 K O 34.6 22.8 28.9 29 A 230 H N 36.1 23.5 30.5 24 A 230 H CA 36.2 24.9 29.9 23 A 230 H CB 35.0 25.8 30.3 23 A 230 H CG 34.7 25.9 31.8 19 A 230 H CD2 35.3 26.6 32.7 20 A 230 H ND1 33.8 25.1 32.4 22 A 230 H CE1 33.7 25.4 33.7 20 A 230 H NE2 34.6 26.3 33.9 22 A 230 H C 37.5 25.5 30.4 23 A 230 H O 38.2 24.9 31.2 22 A 231 Y N 37.8 26.7 29.9 23 A 231 Y CA 39.1 27.4 30.2 23 A 231 Y CB 39.0 28.8 29.7 24 A 231 Y CG 40.3 29.6 29.7 22 A 231 Y CD1 40.7 30.2 30.9 23 A 231 Y CE1 41.9 30.9 31.0 23 A 231 Y CD2 41.2 29.6 28.6 22 A 231 Y CE2 42.4 30.3 28.7 21 A 231 Y CZ 42.8 30.9 29.9 21 A 231 Y OH 44.0 31.6 29.9 20 A 231 Y C 39.6 27.4 31.6 23 A 231 Y O 40.7 26.9 31.9 22 A 232 L N 38.8 28.0 32.6 23 A 232 L CA 39.3 28.1 34.0 22 A 232 L CB 38.4 29.1 34.8 23 A 232 L CG 38.8 29.2 36.2 24 A 232 L CD1 40.2 29.6 36.4 25 A 232 L CD2 37.8 30.1 36.9 25 A 232 L C 39.2 26.7 34.7 22 A 232 L O 40.0 26.4 35.6 22 A 233 D N 38.3 25.9 34.2 20 A 233 D CA 38.2 24.5 34.8 19 A 233 D CB 37.0 23.8 34.2 20 A 233 D CG 36.6 22.5 34.9 20 A 233 D OD1 36.5 22.6 36.2 21 A 233 D OD2 36.3 21.5 34.3 21 A 233 D C 39.5 23.7 34.6 18 A 233 D O 39.8 22.8 35.4 17 A 234 Q N 40.2 24.0 33.6 16 A 234 Q CA 41.5 23.3 33.3 16 A 234 Q CB 42.1 23.8 32.0 14 A 234 Q CG 43.3 23.0 31.5 15 A 234 Q CD 42.9 21.5 31.3 16 A 234 Q OE1 41.7 21.3 30.8 16 A 234 Q NE2 43.8 20.6 31.6 15 A 234 Q C 42.5 23.5 34.5 17 A 234 Q O 43.1 22.6 34.9 16 A 235 L N 42.5 24.8 35.0 17 A 235 L CA 43.4 25.0 36.1 19 A 235 L CB 43.5 26.6 36.3 20 A 235 L CG 44.5 27.0 37.4 20 A 235 L CD1 45.9 26.5 37.2 22 A 235 L CD2 44.5 28.6 37.5 21 A 235 L C 42.9 24.3 37.4 19 A 235 L O 43.6 23.9 38.2 21 A 236 N N 41.5 24.2 37.5 20 A 236 N CA 40.9 23.6 38.6 21 A 236 N CB 39.4 23.5 38.5 23 A 236 N CG 38.7 24.9 38.6 26 A 236 N OD1 39.2 25.8 39.3 27 A 236 N ND2 37.5 25.0 38.1 26 A 236 N C 41.4 22.1 38.7 20 A 236 N O 41.8 21.6 39.8 20 A 237 H N 41.4 21.4 37.6 18 A 237 H CA 41.8 20.1 37.5 17 A 237 H CB 41.6 19.5 36.1 18 A 237 H CG 40.2 19.0 35.9 20 A 237 H CD2 39.1 19.7 35.6 21 A 237 H ND1 39.8 17.7 35.9 21 A 237 H CE1 38.5 17.6 35.7 23 A 237 H NE2 38.0 18.8 35.5 22 A 237 H C 43.3 19.9 37.9 16 A 237 H O 43.6 19.0 38.6 17 A 238 I N 44.2 20.7 37.3 16 A 238 I CA 45.6 20.6 37.6 14 A 238 I CB 46.4 21.7 36.8 13 A 238 I CG2 47.8 21.7 37.3 13 A 238 I CG1 46.3 21.4 35.3 14 A 238 I CD1 46.8 22.5 34.4 15 A 238 I C 45.9 20.8 39.1 16 A 238 I O 46.6 20.0 39.7 17 A 239 L N 45.3 21.9 39.7 16 A 239 L CA 45.5 22.1 41.2 17 A 239 L CB 45.0 23.5 41.5 17 A 239 L CG 45.7 24.7 40.8 20 A 239 L CD1 45.0 26.0 41.2 21 A 239 L CD2 47.2 24.7 41.2 21 A 239 L C 44.9 21.1 42.1 17 A 239 L O 45.3 20.9 43.2 18 A 240 G N 43.8 20.4 41.6 17 A 240 G CA 43.2 19.4 42.3 18 A 240 G C 44.1 18.2 42.6 18 A 240 G O 43.9 17.5 43.5 20 A 241 I N 45.0 18.0 41.7 19 A 241 I CA 46.0 16.9 41.8 18 A 241 I CB 46.2 16.2 40.4 17 A 241 I CG2 47.4 15.2 40.5 18 A 241 I CG1 44.9 15.4 40.1 19 A 241 I CD1 44.9 14.7 38.7 21 A 241 I C 47.3 17.3 42.4 18 A 241 I O 47.9 16.6 43.2 18 A 242 L N 47.9 18.4 41.9 17 A 242 L CA 49.2 18.9 42.4 17 A 242 L CB 49.8 19.9 41.4 17 A 242 L CG 50.4 19.4 40.1 19 A 242 L CD1 49.5 18.6 39.2 24 A 242 L CD2 51.1 20.6 39.3 18 A 242 L C 49.1 19.6 43.7 17 A 242 L O 50.1 19.6 44.5 17 A 243 G N 47.9 20.1 44.1 17 A 243 G CA 47.7 20.7 45.4 17 A 243 G C 48.1 22.2 45.3 18 A 243 G O 48.5 22.7 44.2 19 A 244 S N 48.0 22.9 46.4 16 A 244 S CA 48.3 24.4 46.4 16 A 244 S CB 48.0 25.0 47.8 16 A 244 S OG 46.6 24.8 48.1 19 A 244 S C 49.8 24.6 46.1 18 A 244 S O 50.7 23.9 46.6 18 A 245 P N 50.1 25.6 45.3 18 A 245 P CD 49.2 26.4 44.5 19 A 245 P CA 51.5 25.9 45.0 18 A 245 P CB 51.4 27.0 44.0 20 A 245 P CG 50.1 26.7 43.3 21 A 245 P C 52.3 26.4 46.3 18 A 245 P O 51.7 27.1 47.1 18 A 246 S N 53.6 26.2 46.3 19 A 246 S CA 54.4 26.6 47.5 20 A 246 S CB 55.8 25.9 47.4 21 A 246 S OG 56.5 26.4 46.3 21 A 246 S C 54.6 28.1 47.5 21 A 246 S O 54.3 28.8 46.5 19 A 247 Q N 55.0 28.6 48.6 24 A 247 Q CA 55.3 30.0 48.7 26 A 247 Q CB 55.7 30.4 50.2 28 A 247 Q CG 56.2 31.8 50.3 30 A 247 Q CD 56.5 32.2 51.7 33 A 247 Q OE1 55.7 32.2 52.6 34 A 247 Q NE2 57.8 32.5 52.0 34 A 247 Q C 56.3 30.5 47.7 26 A 247 Q O 56.2 31.6 47.1 26 A 248 E N 57.3 29.7 47.5 27 A 248 E CA 58.4 30.0 46.6 28 A 248 E CB 59.5 29.0 46.6 30 A 248 E CG 60.7 29.3 45.8 34 A 248 E CD 61.9 28.3 46.0 36 A 248 E OE1 61.7 27.2 45.6 37 A 248 E OE2 62.9 28.7 46.5 38 A 248 E C 57.8 30.1 45.2 28 A 248 E O 58.2 31.0 44.4 28 A 249 D N 57.0 29.2 44.8 27 A 249 D CA 56.4 29.2 43.5 26 A 249 D CB 55.7 27.9 43.2 26 A 249 D CG 56.7 26.7 42.9 24 A 249 D OD1 57.9 27.0 42.9 25 A 249 D OD2 56.2 25.6 42.8 26 A 249 D C 55.4 30.3 43.3 27 A 249 D O 55.3 30.9 42.2 26 A 250 L N 54.8 30.7 44.4 28 A 250 L CA 53.8 31.9 44.3 30 A 250 L CB 53.0 32.0 45.6 31 A 250 L CG 51.7 31.2 45.6 31 A 250 L CD1 51.0 31.4 46.9 33 A 250 L CD2 50.8 31.7 44.5 32 A 250 L C 54.6 33.2 44.1 32 A 250 L O 54.2 34.1 43.4 31 A 251 N N 55.8 33.2 44.7 33 A 251 N CA 56.7 34.4 44.6 35 A 251 N CB 57.9 34.3 45.5 37 A 251 N CG 57.5 34.4 47.0 38 A 251 N OD1 56.4 35.0 47.3 39 A 251 N ND2 58.3 34.0 47.9 39 A 251 N C 57.2 34.5 43.1 35 A 251 N O 57.6 35.6 42.7 35 A 252 C N 57.2 33.4 42.4 34 A 252 C CA 57.7 33.5 41.0 34 A 252 C CB 58.2 32.1 40.6 34 A 252 C SG 59.8 31.6 41.3 36 A 252 C C 56.6 34.0 40.1 33 A 252 C O 56.9 34.2 38.9 33 A 253 I N 55.4 34.1 40.6 31 A 253 I CA 54.3 34.6 39.8 32 A 253 I CB 53.0 34.1 40.3 34 A 253 I CG2 51.8 35.1 40.1 34 A 253 I CG1 52.6 32.8 39.7 37 A 253 I CD1 53.7 31.7 39.8 38 A 253 I C 54.4 36.2 40.0 32 A 253 I O 54.3 36.7 41.1 34 A 254 I N 54.5 36.9 38.9 29 A 254 I CA 54.6 38.3 38.9 29 A 254 I CB 55.6 38.9 37.9 30 A 254 I CG2 57.0 38.2 38.1 32 A 254 I CG1 55.1 38.6 36.5 30 A 254 I CD1 56.0 39.2 35.4 32 A 254 I C 53.3 39.0 38.7 26 A 254 I O 53.2 40.2 39.0 27 A 255 N N 52.2 38.4 38.2 23 A 255 N CA 51.0 39.0 37.9 19 A 255 N CB 50.1 38.3 36.9 18 A 255 N CG 50.6 38.5 35.5 22 A 255 N OD1 51.1 39.5 35.1 20 A 255 N ND2 50.3 37.5 34.7 20 A 255 N C 50.2 39.2 39.2 18 A 255 N O 50.0 38.2 39.9 16 A 256 L N 49.7 40.4 39.5 16 A 256 L CA 48.9 40.7 40.7 16 A 256 L CB 48.6 42.2 40.7 16 A 256 L CG 47.5 42.6 41.7 17 A 256 L CD1 48.0 42.5 43.1 18 A 256 L CD2 47.2 44.1 41.4 19 A 256 L C 47.6 39.8 40.7 15 A 256 L O 47.3 39.3 41.8 15 A 257 K N 46.9 39.8 39.6 15 A 257 K CA 45.7 39.0 39.5 14 A 257 K CB 45.0 39.2 38.2 16 A 257 K CG 44.5 40.7 38.0 22 A 257 K CD 43.8 40.8 36.6 23 A 257 K CE 43.3 42.2 36.3 25 A 257 K NZ 42.5 42.2 35.1 25 A 257 K C 45.9 37.5 39.7 13 A 257 K O 45.0 36.8 40.3 14 A 258 A N 47.0 37.0 39.2 14 A 258 A CA 47.2 35.5 39.4 14 A 258 A CB 48.4 35.1 38.4 14 A 258 A C 47.6 35.2 40.8 15 A 258 A O 47.1 34.2 41.4 13 A 259 R N 48.4 36.0 41.4 14 A 259 R CA 48.8 35.9 42.8 15 A 259 R CB 49.8 36.9 43.2 19 A 259 R CG 50.1 36.9 44.7 25 A 259 R CD 51.2 38.0 45.1 31 A 259 R NE 52.5 37.7 44.5 36 A 259 R CZ 53.3 36.8 45.0 40 A 259 R NH1 52.9 36.0 46.0 42 A 259 R NH2 54.5 36.5 44.4 41 A 259 R C 47.6 35.9 43.7 15 A 259 R O 47.3 35.0 44.6 15 A 260 N N 46.7 37.0 43.5 14 A 260 N CA 45.5 37.1 44.3 14 A 260 N CB 44.8 38.4 43.9 14 A 260 N CG 45.4 39.7 44.4 17 A 260 N OD1 46.4 39.6 45.2 18 A 260 N ND2 45.0 40.8 43.9 18 A 260 N C 44.6 35.9 44.2 13 A 260 N O 44.1 35.4 45.2 14 A 261 Y N 44.4 35.4 43.0 13 A 261 Y CA 43.6 34.2 42.7 13 A 261 Y CB 43.5 33.9 41.2 14 A 261 Y CG 42.7 32.7 41.0 14 A 261 Y CD1 41.3 32.7 41.3 15 A 261 Y CE1 40.5 31.5 41.1 17 A 261 Y CD2 43.2 31.5 40.5 16 A 261 Y CE2 42.5 30.3 40.4 15 A 261 Y CZ 41.1 30.4 40.7 15 A 261 Y OH 40.3 29.2 40.6 19 A 261 Y C 44.1 33.0 43.5 12 A 261 Y O 43.3 32.4 44.2 13 A 262 L N 45.4 32.7 43.4 12 A 262 L CA 45.9 31.5 44.1 12 A 262 L CB 47.4 31.3 43.6 13 A 262 L CG 47.5 30.9 42.1 14 A 262 L CD1 49.0 30.9 41.7 16 A 262 L CD2 46.9 29.5 41.9 17 A 262 L C 45.8 31.7 45.6 14 A 262 L O 45.5 30.7 46.3 15 A 263 L N 46.1 32.9 46.1 12 A 263 L CA 46.0 33.1 47.6 14 A 263 L CB 46.6 34.5 47.9 15 A 263 L CG 48.1 34.6 47.7 18 A 263 L CD1 48.5 36.1 48.0 20 A 263 L CD2 48.8 33.7 48.7 20 A 263 L C 44.6 33.0 48.1 15 A 263 L O 44.4 32.7 49.3 17 A 264 S N 43.6 33.2 47.2 16 A 264 S CA 42.2 33.1 47.6 15 A 264 S CB 41.3 33.9 46.7 15 A 264 S OG 41.1 33.2 45.5 16 A 264 S C 41.6 31.7 47.8 15 A 264 S O 40.5 31.5 48.3 15 A 265 L N 42.3 30.7 47.2 14 A 265 L CA 41.8 29.4 47.3 15 A 265 L CB 42.5 28.6 46.1 14 A 265 L CG 42.3 29.0 44.7 14 A 265 L CD1 43.2 28.2 43.7 14 A 265 L CD2 40.8 28.8 44.3 16 A 265 L C 42.1 28.6 48.6 16 A 265 L O 43.1 28.9 49.3 16 A 266 P N 41.2 27.7 49.0 16 A 266 P CD 39.8 27.5 48.4 16 A 266 P CA 41.4 27.0 50.2 16 A 266 P CB 40.1 26.1 50.3 17 A 266 P CG 39.1 27.0 49.7 19 A 266 P C 42.6 26.1 50.0 17 A 266 P O 42.9 25.7 48.8 17 A 267 H N 43.4 25.8 51.1 18 A 267 H CA 44.5 24.9 50.9 20 A 267 H CB 45.2 24.8 52.3 21 A 267 H CG 46.4 23.8 52.3 23 A 267 H CD2 47.4 23.6 51.4 25 A 267 H ND1 46.6 22.9 53.3 27 A 267 H CE1 47.7 22.2 53.0 25 A 267 H NE2 48.1 22.6 51.9 26 A 267 H C 44.1 23.5 50.4 22 A 267 H O 43.1 23.0 50.9 24 A 268 K N 44.9 23.0 49.5 22 A 268 K CA 44.6 21.7 48.9 24 A 268 K CB 44.1 21.8 47.5 23 A 268 K CG 43.9 20.5 46.8 29 A 268 K CD 42.7 19.8 47.3 30 A 268 K CE 42.3 18.5 46.5 30 A 268 K NZ 43.5 17.6 46.3 30 A 268 K C 45.9 20.8 48.9 24 A 268 K O 47.0 21.3 48.6 23 A 269 N N 45.8 19.6 49.4 25 A 269 N CA 47.0 18.7 49.5 26 A 269 N CB 46.8 17.7 50.6 28 A 269 N CG 47.2 18.3 51.9 29 A 269 N OD1 48.3 18.8 52.1 30 A 269 N ND2 46.3 18.3 52.9 30 A 269 N C 47.1 17.9 48.2 26 A 269 N O 46.2 17.6 47.5 26 A 270 K N 48.4 17.6 47.8 28 A 270 K CA 48.7 16.9 46.6 29 A 270 K CB 50.3 16.9 46.5 30 A 270 K CG 50.8 16.1 45.3 33 A 270 K CD 52.3 16.1 45.3 34 A 270 K CE 52.9 15.4 44.1 35 A 270 K NZ 52.7 16.1 42.8 33 A 270 K C 48.2 15.5 46.7 28 A 270 K O 48.3 14.8 47.7 29 A 271 V N 47.8 14.9 45.5 28 A 271 V CA 47.3 13.6 45.4 27 A 271 V CB 46.2 13.4 44.4 27 A 271 V CG1 45.7 12.0 44.3 27 A 271 V CG2 45.0 14.3 44.8 27 A 271 V C 48.5 12.7 44.9 27 A 271 V O 49.0 12.9 43.8 27 A 272 P N 48.9 11.7 45.7 26 A 272 P CD 48.4 11.3 47.0 26 A 272 P CA 50.0 10.8 45.4 25 A 272 P CB 50.0 9.8 46.5 25 A 272 P CG 49.5 10.6 47.6 27 A 272 P C 49.9 10.2 44.0 23 A 272 P O 48.8 9.7 43.6 23 A 273 W N 51.0 10.2 43.2 23 A 273 W CA 50.9 9.6 41.9 23 A 273 W CB 52.2 9.8 41.2 22 A 273 W CG 52.6 11.2 40.9 22 A 273 W CD2 51.8 12.1 40.0 20 A 273 W CE2 52.5 13.4 40.0 19 A 273 W CE3 50.7 12.0 39.2 21 A 273 W CD1 53.6 12.0 41.4 20 A 273 W NE1 53.5 13.2 40.9 22 A 273 W CZ2 52.0 14.5 39.3 21 A 273 W CZ3 50.2 13.1 38.5 23 A 273 W CH2 50.9 14.3 38.6 19 A 273 W C 50.6 8.1 42.0 23 A 273 W O 49.9 7.6 41.1 23 A 274 N N 51.1 7.4 43.0 25 A 274 N CA 50.8 6.0 43.2 27 A 274 N CB 51.7 5.4 44.3 30 A 274 N CG 51.6 6.2 45.6 31 A 274 N OD1 50.6 6.3 46.2 34 A 274 N ND2 52.7 6.8 46.0 36 A 274 N C 49.4 5.7 43.5 29 A 274 N O 48.9 4.6 43.3 29 A 275 R N 48.6 6.7 44.0 30 A 275 R CA 47.2 6.5 44.3 32 A 275 R CB 46.7 7.5 45.3 36 A 275 R CG 47.4 7.4 46.7 43 A 275 R CD 46.8 8.4 47.7 49 A 275 R NE 45.4 8.2 47.9 54 A 275 R CZ 44.6 8.9 48.7 56 A 275 R NH1 45.2 9.9 49.3 57 A 275 R NH2 43.3 8.7 48.8 57 A 275 R C 46.4 6.6 43.0 30 A 275 R O 45.4 5.9 42.8 31 A 276 L N 46.9 7.5 42.1 28 A 276 L CA 46.2 7.7 40.8 26 A 276 L CB 46.6 9.0 40.2 27 A 276 L CG 45.9 10.3 40.8 28 A 276 L CD1 46.7 11.5 40.3 28 A 276 L CD2 44.5 10.3 40.3 29 A 276 L C 46.6 6.6 39.8 24 A 276 L O 45.8 6.2 39.0 25 A 277 F N 47.8 6.1 39.9 24 A 277 F CA 48.3 5.0 39.1 24 A 277 F CB 49.4 5.6 38.1 24 A 277 F CG 48.9 6.8 37.3 21 A 277 F CD1 47.9 6.6 36.3 22 A 277 F CD2 49.3 8.1 37.6 21 A 277 F CE1 47.5 7.7 35.6 23 A 277 F CE2 48.8 9.2 36.9 22 A 277 F CZ 47.9 9.0 35.9 21 A 277 F C 49.0 3.9 39.9 24 A 277 F O 50.2 3.8 39.9 24 A 278 P N 48.1 3.1 40.6 25 A 278 P CD 46.7 3.2 40.6 26 A 278 P CA 48.6 2.1 41.5 26 A 278 P CB 47.4 1.6 42.3 26 A 278 P CG 46.3 1.8 41.2 26 A 278 P C 49.3 0.9 40.8 27 A 278 P O 50.0 0.1 41.4 28 A 279 N N 49.1 0.8 39.5 28 A 279 N CA 49.7 −0.3 38.7 28 A 279 N CB 48.7 −1.0 37.8 30 A 279 N CG 47.5 −1.6 38.6 32 A 279 N OD1 46.4 −1.7 38.1 34 A 279 N ND2 47.8 −1.9 39.9 33 A 279 N C 50.9 0.1 37.9 27 A 279 N O 51.5 −0.7 37.1 28 A 280 A N 51.3 1.4 38.0 26 A 280 A CA 52.4 1.9 37.1 25 A 280 A CB 52.2 3.4 36.9 24 A 280 A C 53.8 1.7 37.7 24 A 280 A O 54.0 1.5 38.9 24 A 281 D N 54.8 1.6 36.8 23 A 281 D CA 56.2 1.4 37.2 23 A 281 D CB 57.0 1.4 35.9 26 A 281 D CG 58.5 1.1 36.2 30 A 281 D OD1 59.1 1.8 37.0 32 A 281 D OD2 59.0 0.1 35.7 34 A 281 D C 56.6 2.7 38.1 23 A 281 D O 56.3 3.8 37.7 22 A 282 S N 57.3 2.4 39.1 20 A 282 S CA 57.7 3.5 40.0 21 A 282 S CB 58.4 3.0 41.3 23 A 282 S OG 59.7 2.4 40.9 27 A 282 S C 58.6 4.6 39.3 20 A 282 S O 58.5 5.8 39.5 19 A 283 K N 59.5 4.1 38.4 19 A 283 K CA 60.4 5.0 37.7 19 A 283 K CB 61.4 4.2 36.9 19 A 283 K CG 62.5 3.6 37.8 22 A 283 K CD 63.5 2.8 37.0 24 A 283 K CE 64.6 2.2 37.9 27 A 283 K NZ 65.5 1.3 37.2 28 A 283 K C 59.6 5.9 36.7 18 A 283 K O 59.9 7.1 36.5 17 A 284 A N 58.5 5.3 36.1 17 A 284 A CA 57.6 6.1 35.2 17 A 284 A CB 56.6 5.2 34.6 17 A 284 A C 57.0 7.2 36.0 18 A 284 A O 56.8 8.3 35.5 17 A 285 L N 56.5 6.9 37.2 17 A 285 L CA 55.8 7.9 38.0 16 A 285 L CB 55.1 7.3 39.2 17 A 285 L CG 54.0 6.3 38.9 16 A 285 L CD1 53.3 5.8 40.2 18 A 285 L CD2 53.0 7.0 38.0 18 A 285 L C 56.8 9.0 38.5 15 A 285 L O 56.4 10.2 38.7 17 A 286 D N 58.1 8.7 38.7 16 A 286 D CA 59.0 9.7 39.1 16 A 286 D CB 60.4 9.0 39.5 18 A 286 D CG 61.4 10.0 40.1 20 A 286 D OD1 62.2 10.5 39.3 20 A 286 D OD2 61.3 10.3 41.3 24 A 286 D C 59.3 10.7 38.0 16 A 286 D O 59.4 11.9 38.2 16 A 287 L N 59.3 10.1 36.8 15 A 287 L CA 59.5 11.0 35.6 15 A 287 L CB 59.9 10.2 34.3 14 A 287 L CG 60.0 10.9 33.0 14 A 287 L CD1 61.0 12.1 33.2 14 A 287 L CD2 60.6 10.0 32.0 13 A 287 L C 58.3 11.9 35.4 15 A 287 L O 58.4 13.0 35.0 15 A 288 L N 57.1 11.2 35.6 15 A 288 L CA 55.8 12.0 35.4 14 A 288 L CB 54.7 11.0 35.7 14 A 288 L CG 53.2 11.6 35.5 13 A 288 L CD1 53.0 12.1 34.1 13 A 288 L CD2 52.2 10.6 36.0 14 A 288 L C 55.8 13.2 36.3 15 A 288 L O 55.4 14.3 36.0 14 A 289 D N 56.2 12.9 37.6 14 A 289 D CA 56.2 14.0 38.6 15 A 289 D CB 56.8 13.5 39.9 17 A 289 D CG 56.8 14.5 41.0 18 A 289 D OD1 55.7 15.0 41.4 20 A 289 D OD2 57.9 14.9 41.4 22 A 289 D C 57.1 15.2 38.1 15 A 289 D O 56.7 16.4 38.3 15 A 290 K N 58.2 14.9 37.6 14 A 290 K CA 59.2 16.0 37.1 15 A 290 K CB 60.5 15.4 36.8 15 A 290 K CG 61.2 14.9 38.1 19 A 290 K CD 62.6 14.2 37.9 20 A 290 K CE 63.4 14.0 39.1 22 A 290 K NZ 62.6 13.2 40.2 24 A 290 K C 58.7 16.7 35.8 13 A 290 K O 59.0 17.9 35.7 15 A 291 M N 57.9 16.0 35.0 14 A 291 M CA 57.3 16.7 33.8 13 A 291 M CB 56.9 15.6 32.8 14 A 291 M CG 58.1 14.9 32.2 15 A 291 M SD 57.6 13.7 30.9 22 A 291 M CE 58.3 14.5 29.5 24 A 291 M C 56.1 17.5 34.2 13 A 291 M O 55.9 18.6 33.6 15 A 292 L N 55.3 17.0 35.2 13 A 292 L CA 54.1 17.8 35.6 13 A 292 L CB 53.0 16.8 35.8 12 A 292 L CG 52.5 16.0 34.6 12 A 292 L CD1 51.3 15.2 34.9 13 A 292 L CD2 52.2 17.1 33.5 13 A 292 L C 54.4 18.6 36.8 15 A 292 L O 53.7 18.5 37.8 19 A 293 T N 55.5 19.4 36.8 14 A 293 T CA 55.9 20.2 37.9 14 A 293 T CB 57.4 20.4 37.9 16 A 293 T OG1 58.0 19.1 38.3 20 A 293 T CG2 57.9 21.5 38.8 19 A 293 T C 55.2 21.6 37.6 14 A 293 T O 55.3 22.1 36.5 14 A 294 F N 54.6 22.2 38.7 14 A 294 F CA 53.9 23.5 38.6 14 A 294 F CB 53.3 23.8 39.9 15 A 294 F CG 52.6 25.1 39.9 16 A 294 F CD1 51.3 25.2 39.5 16 A 294 F CD2 53.2 26.3 40.3 17 A 294 F CE1 50.5 26.4 39.4 17 A 294 F CE2 52.5 27.5 40.3 17 A 294 F CZ 51.1 27.5 39.9 15 A 294 F C 54.8 24.6 38.0 14 A 294 F O 54.4 25.3 37.1 15 A 295 N N 55.9 24.9 38.7 15 A 295 N CA 56.8 26.0 38.3 15 A 295 N CB 57.8 26.3 39.4 17 A 295 N CG 58.6 27.6 39.2 20 A 295 N OD1 58.8 28.0 38.0 20 A 295 N ND2 59.1 28.2 40.3 21 A 295 N C 57.6 25.6 37.0 14 A 295 N O 58.4 24.7 37.0 14 A 296 P N 57.3 26.3 35.9 14 A 296 P CD 56.5 27.5 35.6 15 A 296 P CA 58.0 25.9 34.6 16 A 296 P CB 57.4 26.8 33.6 16 A 296 P CG 57.1 28.1 34.4 18 A 296 P C 59.6 26.0 34.7 16 A 296 P O 60.3 25.3 34.0 18 A 297 H N 60.0 26.9 35.7 17 A 297 H CA 61.5 27.0 35.8 20 A 297 H CB 61.8 28.3 36.6 23 A 297 H CG 61.4 29.6 36.0 27 A 297 H CD2 62.1 30.5 35.2 29 A 297 H ND1 60.1 30.0 36.0 30 A 297 H CE1 60.0 31.1 35.3 30 A 297 H NE2 61.2 31.4 34.8 30 A 297 H C 62.1 25.8 36.5 20 A 297 H O 63.3 25.6 36.4 22 A 298 K N 61.3 25.0 37.2 18 A 298 K CA 61.8 23.9 37.9 18 A 298 K CB 61.2 23.8 39.3 18 A 298 K CG 61.5 24.9 40.2 22 A 298 K CD 60.8 24.7 41.6 23 A 298 K CE 61.1 25.9 42.5 26 A 298 K NZ 60.3 25.7 43.8 27 A 298 K C 61.5 22.6 37.1 17 A 298 K O 61.9 21.5 37.5 18 A 299 R N 60.7 22.7 36.1 15 A 299 R CA 60.3 21.6 35.3 14 A 299 R CB 59.1 22.0 34.3 14 A 299 R CG 58.3 20.9 33.6 13 A 299 R CD 57.2 21.5 32.8 11 A 299 R NE 56.3 22.2 33.7 13 A 299 R CZ 55.5 23.3 33.3 12 A 299 R NH1 55.6 23.7 32.1 12 A 299 R NH2 54.8 23.9 34.2 12 A 299 R C 61.4 21.0 34.5 13 A 299 R O 62.3 21.7 34.0 14 A 300 I N 61.5 19.7 34.4 13 A 300 I CA 62.6 19.0 33.7 14 A 300 I CB 62.4 17.4 33.9 14 A 300 I CG2 61.2 16.9 33.1 15 A 300 I CG1 63.7 16.7 33.5 16 A 300 I CD1 63.6 15.2 33.9 18 A 300 I C 62.6 19.3 32.2 14 A 300 I O 61.6 19.5 31.6 14 A 301 E N 63.8 19.5 31.6 12 A 301 E CA 64.0 19.8 30.2 12 A 301 E CB 65.2 20.7 30.0 14 A 301 E CG 65.2 22.0 30.7 17 A 301 E CD 66.1 23.1 30.1 22 A 301 E OE1 67.0 22.7 29.4 24 A 301 E OE2 65.8 24.3 30.3 26 A 301 E C 64.1 18.5 29.4 13 A 301 E O 64.4 17.4 30.0 12 A 302 V N 64.0 18.6 28.1 12 A 302 V CA 64.0 17.4 27.3 11 A 302 V CB 63.7 17.7 25.8 11 A 302 V CG1 64.9 18.5 25.2 13 A 302 V CG2 63.4 16.5 25.0 13 A 302 V C 65.2 16.5 27.4 11 A 302 V O 65.1 15.3 27.4 12 A 303 E N 66.4 17.1 27.5 13 A 303 E CA 67.6 16.2 27.6 14 A 303 E CB 68.9 17.1 27.4 15 A 303 E CG 69.1 17.6 26.0 20 A 303 E CD 70.2 18.6 25.8 23 A 303 E OE1 70.1 19.6 26.5 27 A 303 E OE2 71.0 18.4 24.9 27 A 303 E C 67.7 15.5 28.9 15 A 303 E O 68.2 14.4 29.0 15 A 304 Q N 67.2 16.2 30.0 14 A 304 Q CA 67.1 15.6 31.3 14 A 304 Q CB 66.7 16.6 32.3 16 A 304 Q CG 67.7 17.6 32.7 14 A 304 Q CD 67.1 18.6 33.7 17 A 304 Q OE1 66.2 19.4 33.3 17 A 304 Q NE2 67.5 18.6 34.9 17 A 304 Q C 66.2 14.4 31.3 15 A 304 Q O 66.4 13.4 32.0 15 A 305 A N 65.0 14.6 30.6 13 A 305 A CA 64.0 13.5 30.6 13 A 305 A CB 62.8 14.1 29.9 12 A 305 A C 64.6 12.3 29.9 14 A 305 A O 64.4 11.2 30.3 14 A 306 L N 65.3 12.5 28.8 12 A 306 L CA 65.9 11.4 28.1 13 A 306 L CB 66.6 11.9 26.8 13 A 306 L CG 65.7 12.2 25.6 12 A 306 L CD1 66.5 13.1 24.6 13 A 306 L CD2 65.2 10.9 25.0 13 A 306 L C 66.9 10.6 28.9 13 A 306 L O 67.0 9.4 28.8 14 A 307 A N 67.6 11.3 29.8 14 A 307 A CA 68.5 10.7 30.7 14 A 307 A CB 69.6 11.7 31.1 15 A 307 A C 68.0 10.1 32.0 15 A 307 A O 68.7 9.6 32.9 17 A 308 H N 66.6 10.2 32.2 16 A 308 H CA 66.0 9.7 33.4 16 A 308 H CB 64.5 10.1 33.4 15 A 308 H CG 63.8 9.8 34.7 15 A 308 H CD2 63.6 10.6 35.8 16 A 308 H ND1 63.3 8.6 35.0 15 A 308 H CE1 62.8 8.6 36.2 14 A 308 H NE2 62.9 9.8 36.7 16 A 308 H C 66.1 8.2 33.4 16 A 308 H O 66.0 7.5 32.4 16 A 309 P N 66.2 7.6 34.7 17 A 309 P CD 66.4 8.2 35.9 17 A 309 P CA 66.2 6.1 34.8 17 A 309 P CB 66.2 5.9 36.3 18 A 309 P CG 66.9 7.1 36.8 18 A 309 P C 65.2 5.3 34.1 17 A 309 P O 65.4 4.2 33.6 18 A 310 Y N 63.9 5.8 33.9 16 A 310 Y CA 62.9 5.1 33.3 15 A 310 Y CB 61.6 5.9 33.3 15 A 310 Y CG 60.4 5.2 32.6 16 A 310 Y CD1 59.9 4.0 33.1 16 A 310 Y CE1 58.8 3.3 32.5 17 A 310 Y CD2 59.7 5.8 31.6 15 A 310 Y CE2 58.6 5.2 31.0 16 A 310 Y CZ 58.2 3.9 31.5 16 A 310 Y OH 57.1 3.3 30.9 18 A 310 Y C 63.2 4.8 31.8 15 A 310 Y O 62.8 3.7 31.3 17 A 311 L N 64.0 5.6 31.2 16 A 311 L CA 64.4 5.4 29.8 15 A 311 L CB 64.2 6.7 29.0 16 A 311 L CG 62.7 7.3 29.0 15 A 311 L CD1 62.7 8.7 28.4 17 A 311 L CD2 61.8 6.4 28.3 16 A 311 L C 65.8 5.0 29.6 17 A 311 L O 66.3 5.0 28.4 17 A 312 E N 66.5 4.6 30.7 18 A 312 E CA 67.9 4.2 30.6 19 A 312 E CB 68.4 3.7 32.0 23 A 312 E CG 67.7 2.5 32.5 27 A 312 E CD 67.9 2.2 34.0 30 A 312 E OE1 69.1 2.3 34.4 32 A 312 E OE2 67.0 1.9 34.7 33 A 312 E C 68.3 3.1 29.6 19 A 312 E O 69.4 3.1 29.1 20 A 313 Q N 67.3 2.2 29.2 19 A 313 Q CA 67.6 1.2 28.3 21 A 313 Q CB 66.6 0.1 28.3 22 A 313 Q CG 65.2 0.5 27.8 23 A 313 Q CD 64.2 −0.6 27.9 25 A 313 Q OE1 64.3 −1.7 27.2 27 A 313 Q NE2 63.2 −0.5 28.8 25 A 313 Q C 67.8 1.7 26.8 21 A 313 Q O 68.4 1.0 26.0 22 A 314 Y N 67.2 2.9 26.6 18 A 314 Y CA 67.2 3.4 25.2 18 A 314 Y CB 65.8 3.9 24.8 17 A 314 Y CG 64.9 2.7 24.6 17 A 314 Y CD1 65.1 1.7 23.7 17 A 314 Y CE1 64.3 0.6 23.6 19 A 314 Y CD2 63.7 2.6 25.4 17 A 314 Y CE2 62.9 1.5 25.4 17 A 314 Y CZ 63.2 0.5 24.4 18 A 314 Y OH 62.3 −0.6 24.4 19 A 314 Y C 68.2 4.6 25.1 16 A 314 Y O 68.7 4.9 24.0 17 A 315 Y N 68.4 5.3 26.2 16 A 315 Y CA 69.3 6.5 26.2 15 A 315 Y CB 69.5 7.0 27.7 17 A 315 Y CG 70.2 8.3 27.8 17 A 315 Y CD1 69.8 9.4 27.1 16 A 315 Y CE1 70.5 10.6 27.3 18 A 315 Y CD2 71.2 8.4 28.8 18 A 315 Y CE2 71.9 9.6 29.0 19 A 315 Y CZ 71.5 10.7 28.2 17 A 315 Y OH 72.1 11.9 28.4 22 A 315 Y C 70.7 6.4 25.5 15 A 315 Y O 71.4 5.5 25.9 17 A 316 D N 70.9 7.2 24.6 13 A 316 D CA 72.2 7.2 23.8 13 A 316 D CB 72.2 6.1 22.8 15 A 316 D CG 73.5 6.1 22.0 17 A 316 D OD1 74.4 6.9 22.3 16 A 316 D OD2 73.7 5.2 21.1 19 A 316 D C 72.3 8.6 23.1 13 A 316 D O 71.8 8.8 22.0 13 A 317 P N 72.9 9.6 23.8 14 A 317 P CD 73.5 9.5 25.1 14 A 317 P CA 73.1 10.9 23.2 16 A 317 P CB 74.0 11.6 24.2 17 A 317 P CG 73.7 11.0 25.5 18 A 317 P C 73.6 11.0 21.8 16 A 317 P O 73.3 11.9 21.0 15 A 318 S N 74.5 10.1 21.5 15 A 318 S CA 75.1 10.0 20.1 16 A 318 S CB 76.4 9.1 20.1 15 A 318 S OG 76.0 7.7 20.1 16 A 318 S C 74.2 9.6 19.1 15 A 318 S O 74.4 9.7 17.9 16 A 319 D N 73.0 9.0 19.5 14 A 319 D CA 72.0 8.5 18.5 14 A 319 D CB 71.7 7.0 18.8 15 A 319 D CG 70.9 6.4 17.7 17 A 319 D OD1 71.0 6.8 16.5 17 A 319 D OD2 70.1 5.5 18.0 20 A 319 D C 70.7 9.3 18.7 14 A 319 D O 69.6 8.9 18.4 14 A 320 E N 70.8 10.5 19.3 14 A 320 E CA 69.7 11.5 19.5 13 A 320 E CB 69.5 11.6 21.1 14 A 320 E CG 68.8 10.3 21.6 14 A 320 E CD 69.1 10.0 23.1 15 A 320 E OE1 69.5 11.0 23.8 15 A 320 E OE2 68.8 8.9 23.5 13 A 320 E C 70.2 12.8 18.9 13 A 320 E O 70.6 13.7 19.6 13 A 321 P N 70.1 12.9 17.6 14 A 321 P CD 69.5 11.9 16.7 14 A 321 P CA 70.6 14.1 16.9 14 A 321 P CB 70.5 13.6 15.4 16 A 321 P CG 69.3 12.7 15.4 16 A 321 P C 69.9 15.4 17.1 15 A 321 P O 68.7 15.5 17.5 14 A 322 I N 70.6 16.5 16.9 14 A 322 I CA 70.1 17.8 17.0 14 A 322 I CB 71.0 18.7 18.0 15 A 322 I CG2 70.8 18.1 19.4 16 A 322 I CG1 72.4 18.8 17.6 15 A 322 I CD1 73.2 19.8 18.4 18 A 322 I C 70.1 18.5 15.6 14 A 322 I O 70.8 18.0 14.7 15 A 323 A N 69.4 19.6 15.5 14 A 323 A CA 69.3 20.3 14.2 14 A 323 A CB 68.1 21.3 14.3 15 A 323 A C 70.6 21.0 13.8 16 A 323 A O 71.3 21.6 14.5 17 A 324 E N 70.8 21.0 12.5 19 A 324 E CA 72.0 21.6 11.8 22 A 324 E CB 72.3 21.0 10.5 26 A 324 E CG 73.3 21.7 9.7 32 A 324 E CD 73.5 21.1 8.3 35 A 324 E OE1 72.5 21.1 7.5 37 A 324 E OE2 74.6 20.7 8.0 37 A 324 E C 71.7 23.1 11.7 24 A 324 E O 72.6 23.9 11.8 26 A 325 A N 70.5 23.5 11.3 24 A 325 A CA 70.1 24.9 11.1 23 A 325 A CB 69.9 25.1 9.6 24 A 325 A C 68.9 25.4 11.9 23 A 325 A O 67.8 25.4 11.4 22 A 326 P N 69.2 25.8 13.2 22 A 326 P CD 70.4 25.7 13.9 22 A 326 P CA 68.1 26.3 14.0 23 A 326 P CB 68.8 26.5 15.4 22 A 326 P CG 70.0 25.6 15.3 25 A 326 P C 67.5 27.6 13.5 23 A 326 P O 68.2 28.3 12.7 23 A 327 F N 66.3 27.9 13.9 22 A 327 F CA 65.6 29.2 13.5 23 A 327 F CB 64.1 29.0 13.5 22 A 327 F CG 63.6 28.3 12.4 21 A 327 F CD1 63.3 28.9 11.2 21 A 327 F CD2 63.4 26.9 12.4 20 A 327 F CE1 62.8 28.2 10.1 21 A 327 F CE2 62.9 26.2 11.3 20 A 327 F CZ 62.6 26.9 10.1 22 A 327 F C 66.1 30.2 14.6 26 A 327 F O 65.5 30.3 15.7 26 A 328 K N 67.1 30.9 14.3 29 A 328 K CA 67.6 31.9 15.2 31 A 328 K CB 69.1 32.3 14.8 32 A 328 K CG 70.0 31.1 14.8 34 A 328 K CD 71.5 31.6 14.4 35 A 328 K CE 71.5 32.3 13.1 37 A 328 K NZ 71.1 31.4 12.0 37 A 328 K C 66.8 33.2 15.5 32 A 328 K O 66.9 33.8 16.5 33 A 329 F N 66.0 33.6 14.5 33 A 329 F CA 65.2 34.8 14.7 34 A 329 F CB 65.7 35.9 13.7 35 A 329 F CG 67.2 36.1 13.7 37 A 329 F CD1 68.0 35.3 12.9 38 A 329 F CD2 67.7 37.1 14.5 38 A 329 F CE1 69.4 35.4 12.9 39 A 329 F CE2 69.1 37.3 14.5 39 A 329 F CZ 69.9 36.4 13.7 39 A 329 F C 63.7 34.5 14.5 33 A 329 F O 63.3 33.5 13.8 31 A 330 D N 62.9 35.4 15.0 34 A 330 D CA 61.5 35.3 14.8 35 A 330 D CB 60.7 36.4 15.7 36 A 330 D CG 61.2 36.4 17.1 38 A 330 D OD1 61.1 35.3 17.7 38 A 330 D OD2 61.5 37.5 17.6 39 A 330 D C 61.1 35.5 13.4 35 A 330 D O 61.8 36.3 12.7 35 A 331 M N 60.1 34.9 12.9 36 A 331 M CA 59.7 35.0 11.5 37 A 331 M CB 58.8 33.8 11.1 35 A 331 M CG 59.5 32.5 11.4 33 A 331 M SD 58.5 31.1 10.6 32 A 331 M CE 59.9 29.9 10.4 31 A 331 M C 58.9 36.3 11.2 39 A 331 M O 58.8 36.7 10.1 39 A 332 E N 58.4 36.9 12.3 41 A 332 E CA 57.7 38.2 12.2 43 A 332 E CB 58.7 39.4 12.1 45 A 332 E CG 59.6 39.3 10.9 49 A 332 E CD 60.8 40.2 11.0 51 A 332 E OE1 60.6 41.4 11.2 53 A 332 E OE2 62.0 39.7 10.9 53 A 332 E C 56.7 38.2 11.0 43 A 332 E O 56.8 39.0 10.1 43 A 333 L N 55.6 37.4 11.2 43 A 333 L CA 54.6 37.3 10.2 43 A 333 L CB 54.3 35.8 9.9 41 A 333 L CG 55.5 34.9 9.5 39 A 333 L CD1 55.0 33.4 9.4 38 A 333 L CD2 56.1 35.3 8.2 38 A 333 L C 53.3 38.0 10.6 45 A 333 L O 52.4 38.2 9.8 45 A 334 D N 53.2 38.2 11.9 47 A 334 D CA 52.0 38.9 12.4 49 A 334 D CB 52.1 39.1 13.9 49 A 334 D CG 53.5 39.6 14.3 51 A 334 D OD1 54.5 39.0 14.1 51 A 334 D OD2 53.5 40.8 14.9 51 A 334 D C 51.7 40.2 11.8 50 A 334 D O 50.5 40.7 11.9 50 A 335 D N 52.6 40.9 11.1 50 A 335 D CA 52.4 42.2 10.5 50 A 335 D CB 53.6 43.1 10.8 52 A 335 D CG 54.9 42.5 10.2 53 A 335 D OD1 56.0 43.2 10.3 53 A 335 D OD2 54.9 41.4 9.7 53 A 335 D C 52.2 42.1 9.0 50 A 335 D O 52.0 43.1 8.4 50 A 336 L N 52.2 40.9 8.5 48 A 336 L CA 52.0 40.7 7.0 46 A 336 L CB 53.0 39.6 6.5 45 A 336 L CG 54.5 39.7 6.8 45 A 336 L CD1 55.2 38.5 6.3 44 A 336 L CD2 55.0 41.0 6.2 45 A 336 L C 50.6 40.4 6.6 46 A 336 L O 49.9 39.6 7.2 45 A 337 P N 50.1 41.1 5.5 45 A 337 P CD 50.8 42.1 4.8 45 A 337 P CA 48.8 40.9 5.0 44 A 337 P CB 48.5 42.0 4.1 44 A 337 P CG 49.9 42.3 3.6 45 A 337 P C 48.7 39.5 4.3 44 A 337 P O 49.7 39.0 3.8 43 A 338 K N 47.5 38.9 4.3 44 A 338 K CA 47.3 37.6 3.6 44 A 338 K CB 45.8 37.2 3.7 45 A 338 K CG 44.9 38.2 3.1 46 A 338 K CD 43.4 37.7 3.2 48 A 338 K CE 42.4 38.7 2.7 49 A 338 K NZ 42.6 38.8 1.2 51 A 338 K C 47.8 37.6 2.2 43 A 338 K O 48.2 36.6 1.7 43 A 339 E N 47.8 38.8 1.6 42 A 339 E CA 48.3 38.9 0.2 41 A 339 E CB 48.1 40.3 −0.4 42 A 339 E CG 46.6 40.6 −0.6 43 A 339 E CD 45.8 40.8 0.7 43 A 339 E OE1 46.3 41.6 1.6 43 A 339 E OE2 44.8 40.1 0.8 44 A 339 E C 49.8 38.6 0.1 40 A 339 E O 50.3 37.9 −0.8 39 A 340 K N 50.6 39.2 1.0 38 A 340 K CA 52.0 39.0 1.1 37 A 340 K CB 52.7 40.0 2.0 39 A 340 K CG 54.2 39.8 2.1 42 A 340 K CD 54.8 39.9 0.7 45 A 340 K CE 56.3 39.7 0.8 47 A 340 K NZ 57.0 39.7 −0.5 48 A 340 K C 52.3 37.5 1.5 34 A 340 K O 53.3 36.9 1.1 32 A 341 L N 51.5 37.0 2.4 32 A 341 L CA 51.7 35.7 3.0 30 A 341 L CB 50.8 35.4 4.1 29 A 341 L CG 51.1 36.2 5.4 29 A 341 L CD1 49.9 35.9 6.4 29 A 341 L CD2 52.4 35.7 6.0 30 A 341 L C 51.5 34.6 1.9 29 A 341 L O 52.2 33.6 1.8 28 A 342 K N 50.6 34.9 1.0 29 A 342 K CA 50.3 34.0 −0.1 28 A 342 K CB 49.1 34.4 −1.0 28 A 342 K CG 48.7 33.4 −2.0 27 A 342 K CD 47.5 33.9 −2.8 28 A 342 K CE 47.0 32.9 −3.7 29 A 342 K NZ 48.0 32.4 −4.7 32 A 342 K C 51.6 33.9 −1.0 28 A 342 K O 51.9 32.8 −1.5 27 A 343 E N 52.2 35.0 −1.2 29 A 343 E CA 53.4 35.1 −2.0 30 A 343 E CB 53.8 36.6 −2.2 33 A 343 E CG 52.8 37.5 −2.9 38 A 343 E CD 53.2 38.9 −3.0 40 A 343 E OE1 54.3 39.2 −3.5 42 A 343 E OE2 52.4 39.8 −2.6 43 A 343 E C 54.6 34.4 −1.4 29 A 343 E O 55.3 33.7 −2.1 28 A 344 L N 54.7 34.5 −0.1 28 A 344 L CA 55.7 33.8 0.6 25 A 344 L CB 55.8 34.2 2.1 25 A 344 L CG 56.1 35.7 2.3 25 A 344 L CD1 56.1 36.0 3.8 26 A 344 L CD2 57.5 36.0 1.7 25 A 344 L C 55.5 32.2 0.6 24 A 344 L O 56.5 31.5 0.4 23 A 345 I N 54.3 31.8 0.6 21 A 345 I CA 53.9 30.4 0.5 21 A 345 I CB 52.4 30.2 0.9 20 A 345 I CG2 51.9 28.8 0.5 19 A 345 I CG1 52.2 30.5 2.4 20 A 345 I CD1 50.7 30.4 2.8 20 A 345 I C 54.2 29.9 −0.9 21 A 345 I O 54.6 28.8 −1.1 20 A 346 F N 53.9 30.7 −1.9 23 A 346 F CA 54.2 30.4 −3.3 23 A 346 F CB 53.8 31.5 −4.2 23 A 346 F CG 53.9 31.2 −5.7 21 A 346 F CD1 53.0 30.3 −6.3 21 A 346 F CD2 54.9 31.8 −6.5 21 A 346 F CE1 53.1 30.0 −7.7 21 A 346 F CE2 55.0 31.5 −7.8 21 A 346 F CZ 54.1 30.6 −8.4 21 A 346 F C 55.7 30.1 −3.5 24 A 346 F O 56.1 29.1 −4.0 23 A 347 E N 56.5 31.0 −3.0 25 A 347 E CA 58.0 30.9 −3.1 27 A 347 E CB 58.6 32.2 −2.6 29 A 347 E CG 58.2 33.4 −3.4 34 A 347 E CD 58.8 34.7 −2.9 36 A 347 E OE1 58.6 35.1 −1.7 38 A 347 E OE2 59.5 35.3 −3.7 39 A 347 E C 58.6 29.7 −2.3 27 A 347 E O 59.5 29.1 −2.8 27 A 348 E N 58.0 29.4 −1.1 26 A 348 E CA 58.5 28.3 −0.3 26 A 348 E CB 57.8 28.5 1.1 27 A 348 E CG 58.5 27.7 2.2 30 A 348 E CD 59.9 28.2 2.6 31 A 348 E OE1 60.0 29.4 2.7 31 A 348 E OE2 60.8 27.4 2.8 34 A 348 E C 58.2 27.0 −0.8 26 A 348 E O 58.8 26.0 −0.5 25 A 349 T N 57.2 26.9 −1.7 25 A 349 T CA 56.8 25.6 −2.3 25 A 349 T CB 55.3 25.4 −2.3 24 A 349 T OG1 54.7 26.5 −3.1 22 A 349 T CG2 54.7 25.5 −0.9 24 A 349 T C 57.3 25.4 −3.7 26 A 349 T O 57.0 24.4 −4.4 26 A 350 A N 58.1 26.3 −4.2 28 A 350 A CA 58.6 26.2 −5.6 31 A 350 A CB 59.4 27.5 −5.9 29 A 350 A C 59.5 25.0 −5.9 33 A 350 A O 59.4 24.5 −7.0 32 A 351 R N 60.3 24.6 −5.0 36 A 351 R CA 61.2 23.5 −5.2 38 A 351 R CB 62.0 23.2 −3.9 42 A 351 R CG 61.1 22.9 −2.7 49 A 351 R CD 61.9 22.3 −1.5 55 A 351 R NE 62.4 21.0 −1.9 60 A 351 R CZ 63.1 20.2 −1.1 63 A 351 R NH1 63.3 20.6 0.2 64 A 351 R NH2 63.5 19.0 −1.5 64 A 351 R C 60.6 22.2 −5.7 38 A 351 R O 61.3 21.3 −6.3 37 A 352 F N 59.3 22.0 −5.5 36 A 352 F CA 58.6 20.8 −5.9 36 A 352 F CB 57.5 20.5 −4.8 34 A 352 F CG 58.1 20.1 −3.5 34 A 352 F CD1 58.8 18.9 −3.3 34 A 352 F CD2 57.9 20.9 −2.4 34 A 352 F CE1 59.4 18.6 −2.1 34 A 352 F CE2 58.5 20.6 −1.2 34 A 352 F CZ 59.2 19.4 −1.0 34 A 352 F C 58.0 20.9 −7.3 36 A 352 F O 57.4 19.9 −7.7 36 A 353 Q N 58.1 22.0 −7.9 36 A 353 Q CA 57.6 22.2 −9.3 39 A 353 Q CB 57.4 23.7 −9.6 38 A 353 Q CG 56.3 24.4 −8.8 36 A 353 Q CD 55.0 23.8 −9.1 37 A 353 Q OE1 54.4 23.1 −8.3 36 A 353 Q NE2 54.5 24.1 −10.3 37 A 353 Q C 58.5 21.6 −10.3 41 A 353 Q O 59.7 21.6 −10.3 41 A 354 P N 57.8 20.9 −11.3 42 A 354 P CD 56.4 20.6 −11.4 43 A 354 P CA 58.6 20.2 −12.4 44 A 354 P CB 57.4 19.7 −13.3 44 A 354 P CG 56.3 19.4 −12.3 44 A 354 P C 59.5 21.2 −13.1 46 A 354 P O 59.0 22.0 −13.9 47 A 355 G N 60.8 21.1 −12.9 48 A 355 G CA 61.7 21.9 −13.6 49 A 355 G C 63.2 21.6 −13.2 50 A 355 G O 63.9 21.2 −14.1 50 A 355 G OXT 63.5 21.8 −12.0 50 A 1 O OH2 52.7 21.0 23.2 13 W 3 O OH2 65.8 22.1 26.4 16 W 4 O OH2 67.1 13.4 18.6 13 W 5 O OH2 46.2 13.4 29.5 14 W 6 O OH2 63.3 21.1 26.6 13 W 7 O OH2 51.3 22.9 27.6 14 W 8 O OH2 61.7 14.6 9.3 16 W 9 O OH2 48.0 20.0 22.8 14 W 10 O OH2 60.3 17.1 8.9 19 W 11 O OH2 67.4 19.9 27.4 17 W 12 O OH2 46.6 28.1 −17.8 18 W 13 O OH2 44.9 15.9 30.4 15 W 14 O OH2 60.7 22.2 30.9 16 W 15 O OH2 46.9 20.3 31.4 13 W 16 O OH2 45.0 25.9 −17.3 24 W 17 O OH2 62.5 28.2 26.0 22 W 18 O OH2 62.0 22.7 28.5 16 W 19 O OH2 62.3 24.2 32.5 21 W 20 O OH2 47.0 25.3 −6.3 23 W 21 O OH2 54.8 21.1 41.4 23 W 22 O OH2 67.9 7.3 30.5 17 W 23 O OH2 54.7 24.2 44.4 27 W 24 O OH2 60.2 0.9 15.8 22 W 25 O OH2 44.4 13.9 20.9 16 W 26 O OH2 42.6 26.4 29.9 15 W 27 O OH2 49.1 28.4 −16.5 18 W 28 O OH2 56.2 27.7 30.2 20 W 29 O OH2 66.8 22.6 23.8 19 W 31 O OH2 56.9 23.6 41.2 17 W 32 O OH2 51.5 22.6 16.2 16 W 33 O OH2 40.9 22.9 23.2 22 W 34 O OH2 46.9 33.8 30.9 20 W 35 O OH2 61.5 18.7 37.7 23 W 36 O OH2 55.9 29.0 27.7 27 W 37 O OH2 54.9 23.0 −5.5 23 W 38 O OH2 52.5 20.8 −8.2 29 W 39 O OH2 51.8 23.0 −11.1 32 W 40 O OH2 60.5 17.3 5.1 24 W 42 O OH2 50.0 41.7 33.8 17 W 43 O OH2 50.6 23.4 42.4 24 W 44 O OH2 47.9 22.2 24.6 22 W 45 O OH2 42.9 27.4 −10.3 22 W 46 O OH2 64.6 1.8 30.4 24 W 47 O OH2 53.0 22.5 43.1 26 W 48 O OH2 52.6 19.1 43.6 40 W 49 O OH2 50.9 −3.4 24.8 27 W 50 O OH2 59.1 −6.1 29.0 17 W 51 O OH2 74.0 14.0 19.3 23 W 52 O OH2 45.5 9.8 33.3 24 W 53 O OH2 72.9 11.0 15.9 26 W 54 O OH2 67.1 27.1 21.2 23 W 55 O OH2 68.2 14.0 12.6 22 W 56 O OH2 73.6 15.6 16.9 19 W 57 O OH2 55.7 34.1 31.5 24 W 58 O OH2 51.9 28.6 14.1 23 W 59 O OH2 47.4 2.3 27.8 29 W 60 O OH2 73.3 16.2 21.6 26 W 61 O OH2 55.6 29.3 39.7 22 W 62 O OH2 60.6 −1.2 29.1 22 W 63 O OH2 38.8 33.5 49.6 25 W 64 O OH2 71.0 22.6 17.2 25 W 65 O OH2 58.5 10.8 7.5 32 W 66 O OH2 54.4 17.3 40.1 26 W 67 O OH2 60.9 11.0 9.1 28 W 68 O OH2 70.7 28.5 11.4 28 W 69 O OH2 64.6 28.8 24.4 26 W 70 O OH2 65.3 30.6 22.6 29 W 71 O OH2 59.4 36.8 29.6 33 W 72 O OH2 60.7 18.2 40.3 32 W 73 O OH2 59.9 6.7 13.2 28 W 74 O OH2 51.7 21.5 46.0 38 W 75 O OH2 39.7 11.4 32.9 33 W 76 O OH2 53.1 33.7 53.3 33 W 77 O OH2 52.4 2.5 41.3 29 W 78 O OH2 57.7 −0.5 40.2 38 W 79 O OH2 60.6 −0.8 26.2 19 W 80 O OH2 68.7 3.7 21.7 35 W 81 O OH2 70.6 14.0 27.3 22 W 82 O OH2 70.3 13.4 24.6 19 W 83 O OH2 49.9 33.1 13.7 32 W 84 O OH2 46.3 35.9 −5.8 34 W 85 O OH2 57.9 6.9 42.0 36 W 86 O OH2 48.5 21.9 15.5 35 W 87 O OH2 60.4 13.8 41.6 39 W 88 O OH2 63.3 32.7 11.3 43 W 89 O OH2 46.4 37.2 −3.5 38 W 90 O OH2 50.1 33.0 22.8 35 W 91 O OH2 45.1 16.1 15.7 36 W 92 O OH2 52.9 27.5 36.6 26 W 93 O OH2 50.5 14.7 42.3 31 W 94 O OH2 42.4 38.0 40.6 21 W 95 O OH2 48.3 33.9 24.8 31 W 96 O OH2 67.3 20.0 22.6 21 W 97 O OH2 56.7 30.3 31.2 23 W 98 O OH2 49.3 1.8 34.8 33 W 99 O OH2 69.3 18.6 10.7 26 W 100 O OH2 41.4 26.7 40.0 30 W 101 O OH2 42.8 40.5 41.9 27 W 102 O OH2 71.1 9.2 15.0 23 W 103 O OH2 70.3 6.9 31.7 24 W 104 O OH2 56.5 12.1 5.3 27 W 105 O OH2 54.5 −4.9 19.5 30 W 106 O OH2 61.4 26.6 29.1 32 W 107 O OH2 55.7 31.3 33.5 26 W 108 O OH2 68.9 9.2 13.1 29 W 109 O OH2 63.9 28.7 28.4 42 W 110 O OH2 47.9 32.6 27.3 28 W 111 O OH2 66.9 11.0 12.9 26 W 112 O OH2 63.7 35.4 23.8 27 W 113 O OH2 61.5 5.0 14.8 30 W 114 O OH2 77.6 23.2 8.6 49 W 115 O OH2 42.5 22.2 −5.8 36 W 116 O OH2 59.1 26.4 −9.4 32 W 117 O OH2 44.8 36.3 −1.4 36 W 118 O OH2 55.2 35.7 13.3 35 W 119 O OH2 50.8 39.0 −5.1 38 W 120 O OH2 51.0 25.1 23.7 27 W 121 O OH2 50.7 11.1 7.7 39 W 122 O OH2 54.3 18.7 −7.3 34 W 123 O OH2 42.9 13.8 23.3 32 W 124 O OH2 39.4 26.5 −2.5 46 W 125 O OH2 53.8 16.1 −7.6 42 W 126 O OH2 42.8 12.3 36.4 35 W 127 O OH2 44.5 22.0 17.9 42 W 128 O OH2 71.5 3.6 20.4 32 W 129 O OH2 60.5 5.5 10.3 47 W 130 O OH2 42.3 29.0 −0.1 28 W 131 O OH2 51.4 0.9 33.3 32 W 132 O OH2 67.2 26.9 25.9 35 W 133 O OH2 54.1 1.5 34.0 25 W 134 O OH2 60.8 0.1 31.7 27 W 135 O OH2 51.9 17.4 9.6 20 W 136 O OH2 40.9 19.3 25.1 24 W 137 O OH2 42.6 32.4 51.4 37 W 138 O OH2 61.6 0.9 34.3 48 W 139 O OH2 41.6 15.6 36.8 24 W 140 O OH2 56.5 9.9 42.3 41 W 141 O OH2 47.0 7.9 10.8 47 W 142 O OH2 62.8 27.0 5.4 54 W 143 O OH2 63.8 7.1 39.2 31 W 144 O OH2 48.0 2.5 37.2 28 W 145 O OH2 57.6 35.8 19.7 35 W 146 O OH2 49.2 9.0 8.2 39 W 147 O OH2 68.0 5.9 19.7 25 W 148 O OH2 48.9 −4.3 30.2 59 W 149 O OH2 46.6 20.3 −8.2 35 W 150 O OH2 55.3 24.3 −12.9 35 W 151 O OH2 60.0 35.0 7.9 43 W 152 O OH2 52.9 −4.3 17.0 47 W 153 O OH2 69.9 20.0 22.5 34 W 154 O OH2 41.9 17.0 39.4 22 W 155 O OH2 58.8 34.0 18.1 37 W 156 O OH2 57.3 28.5 −8.6 29 W 157 O OH2 55.6 28.1 −10.5 29 W 158 O OH2 50.4 18.0 50.0 42 W 159 O OH2 42.1 8.2 23.0 38 W 160 O OH2 55.0 3.5 42.6 41 W 161 O OH2 65.7 13.1 36.6 27 W 162 O OH2 44.1 25.6 −6.5 27 W 163 O OH2 53.7 38.8 33.4 39 W 164 O OH2 57.6 33.1 34.7 42 W 165 O OH2 36.0 27.3 27.3 34 W 166 O OH2 68.4 21.8 7.4 58 W 167 O OH2 65.9 20.5 36.9 36 W 168 O OH2 52.5 41.1 27.5 40 W 169 O OH2 32.0 13.3 −5.0 54 W 170 O OH2 50.6 14.8 −9.0 56 W 171 O OH2 42.7 8.0 25.9 31 W 172 O OH2 62.4 32.5 8.9 44 W 173 O OH2 58.8 31.9 1.5 33 W 174 O OH2 48.0 −3.8 24.3 38 W 175 O OH2 57.7 36.8 15.1 33 W 176 O OH2 58.3 27.6 49.5 33 W 177 O OH2 71.1 22.3 21.3 35 W 178 O OH2 53.0 35.6 37.2 32 W 179 O OH2 57.1 30.8 37.8 37 W 180 O OH2 76.1 4.4 20.2 32 W 181 O OH2 61.2 20.7 41.5 36 W 182 O OH2 49.3 37.4 −3.5 34 W 183 O OH2 56.0 35.8 36.3 44 W 184 O OH2 69.6 −1.7 24.8 48 W 185 O OH2 45.8 0.7 36.3 46 W 186 O OH2 68.7 26.3 19.2 31 W 187 O OH2 34.0 23.9 38.1 37 W 188 O OH2 66.9 4.7 15.0 40 W 189 O OH2 44.0 19.1 16.2 32 W 190 O OH2 45.4 40.7 5.6 38 W 191 O OH2 41.1 6.3 −7.8 44 W 192 O OH2 62.4 6.7 41.5 44 W 193 O OH2 64.7 0.9 33.6 47 W 194 O OH2 58.1 17.9 40.9 43 W 195 O OH2 54.5 6.4 2.7 40 W 196 O OH2 66.0 5.0 39.9 37 W 197 O OH2 35.7 19.0 27.5 42 W 198 O OH2 61.2 19.3 −8.7 41 W 199 O OH2 49.0 26.4 20.2 48 W 200 O OH2 57.4 43.2 28.2 48 W 201 O OH2 41.1 30.6 25.2 33 W 202 O OH2 58.9 22.0 42.3 38 W 203 O OH2 59.9 41.7 27.3 45 W 204 O OH2 42.3 37.3 26.4 38 W 205 O OH2 51.1 22.8 49.1 40 W 206 O OH2 33.4 21.7 −5.4 45 W 207 O OH2 44.2 1.0 12.0 47 W 208 O OH2 62.0 13.2 6.9 36 W 209 O OH2 52.2 2.6 2.9 46 W 210 O OH2 62.7 30.6 30.1 41 W 211 O OH2 38.0 21.8 0.1 48 W 212 O OH2 62.5 8.3 8.7 48 W 213 O OH2 43.1 5.3 −10.4 49 W 214 O OH2 57.9 18.0 −10.0 47 W 215 O OH2 63.8 25.4 45.8 45 W 216 O OH2 44.1 14.5 13.9 43 W 217 O OH2 37.5 25.8 −0.8 51 W 218 O OH2 63.2 1.9 13.4 46 W 219 O OH2 61.0 32.5 48.3 50 W 220 O OH2 57.4 43.5 12.4 50 W 221 O OH2 39.1 39.8 1.3 52 W 222 O OH2 37.5 9.6 −6.1 50 W 500 U S 57.5 33.2 14.8 32 W 500 U O1 56.8 33.5 13.6 33 W 500 U O2 56.9 34.0 15.9 34 W 500 U O3 57.3 31.8 15.2 33 W 500 U O4 58.9 33.4 14.7 34 W 501 U S 67.1 31.9 10.6 41 W 501 U O1 66.6 30.6 10.1 42 W 501 U O2 68.2 31.6 11.6 42 W 501 U O3 67.7 32.7 9.6 42 W 501 U O4 66.0 32.6 11.3 42 W

Example 10 Ah₆-ERK2 [Non-Phosphorlylated] (Form 1) Structure Determination

The crystal structure was solved using molecular replacement using the search models 1 ERK and 3ERK and 4ERK from the PDB. Refinement was done using the program CNX.

Theoretical number of reflections 67268 Resolution Limits 30.0-1.50 Å Number of unobserved reflections 1517 (2.3%) Number of reflections in working set 62484 (97.7%) Number of reflections in test set 3267 (4.9%) Number of protein residues 346 Number of solvent atoms 219 R-factor 0.239 R-free 0.248 RMSD bond length    0.0058 Å RMSD bond angles 1.12°

Example 11 Preparation of Ah₆-ERK2 [Di-Phosphorlylated]

Di-phosphorylated ERK2 was prepared by incubation of 30 mg of 5 μM ERK2 at 4° C. with 95 nM MEK1P (active MEK1) in 50 mM sodium Hepes buffer, pH 7.45, 2 mM MgCl₂, 1 mM sodium orthovanadate, 4 mM KF, 1 mM TCEP, 5 mM Tris-Cl, 0.2 mM EDTA, 2% glycerol, 1 mM DTT, 52 mM NaCl and 2 mM ATP for 105 minutes. The reaction was quenched with 35 mM EDTA, and the sample was dialyzed against MonoQ buffer (25 mM Tris-Cl, pH 7.8 (rt), 0.05 M NaCl, 1 mM EDTA, 10% (v/v) glycerol, and 5 mM DTT) and applied to a MonoQ HR 16/10 column (Amersham/Pharmacia) at 4° C. The column was washed with 1 bed volume of MonoQ buffer and developed with a linear 30 bed volume gradient between MonoQ Buffer and MonoQ Buffer with 0.5 M NaCl. The yield was 13 mg of di-phosphorylated ERK2.

Pure di-phosphorylated ERK2 was prepared for crystallography by extensive dialysis versus 20 mM Tris-Cl, pH 7.5 (rt), 0.2 M NaCl, 0.03% sodium azide and 5 mM DTT at 4° C., centrifugation at 200,000×g for 40 minutes, and concentration to 11 mg/ml of protein on a YM10 membrane (Millipore).

Example 12 Crystallization of Ah₆-ERK2 [Di-Phosphorylated]

The Ah₆-ERK2 [di-phosphorylated] construct was crystallized using a hanging-drop vapor diffusion method. The protein (0.5 μl; 10 mg/ml) in 20 mM Tris-HCl, pH 7.5, 0.20 M sodium chloride, 0.03% sodium azide, 5 mM DTT buffer was mixed with an equal volume of precipitant solution containing 10 mM sodium citrate, pH 5.8, 20% iso-propanol placed on the underside of a siliconized glass coverslip and sealed in close proximity to 1 ml of the precipitant solution. Crystallization plates were incubated at 4°-22° for 5 hours followed by incubation at 4° for 48 hours; crystals grew over 4-30 days.

Example 13 Photomicrograph of Ah₆-ERK2 [Di-Phosphorlylated] Crystals

A protomicrograph of the Ah₆-ERK2 [di-phosphorylated crystals was taken (magnification about 200×). Rectangular rod crystals (0.02×0.2 mm) were observed.

Example 14 Crystallographic Analysis of Ah₆-ERK2 [Di-Phosphorlylated]

Prior to data collection, crystals were washed with the reservoir solution of the crystallization setup and transferred into the same solution with 20% glycerol added. The crystals were then flash-cooled in a nitrogen stream at 95 K. X-ray diffraction was collected using a Rigaku generator equipped with a Raxis 4++ detector. Data were integrated and scaled using the HKL package.

Data Collection Statistics:

Resolution 30.0-1.97 Å No. of collected reflections 1308217 No. of unique reflections (F >= 0)  113309 R-sym  3.6% Percent of theoretical (l/s >= 1) 84.7% Unit Cell a = 71.710 Å, b = 72.076 Å, c = 84.466 Å, α = 76.119°, β = 84.738° γ = 80.343° Space Group P1 (number 1) Asymmetric unit 4 molecule

TABLE 2 Structural Coordinates of Ah₆-ERK2 [di- phosphorlylated, SEQ ID NO: 5] crystals. The following table contains one line for each atom in one Phosphorylated ERK2 kinase monomer. The columns are: 1) residue number, 2) l-letter amino acid code, 3) atom name, 4) x-coordinate, 5) y-coordinate, 6) z-coordinate, 7) B-factor, 8) Chain ID. Residues A183 and A185 (Amino Acid Code X and Z) are Phosphorylated. The coordinates are arranged in two side-by-side columns. 6 A CB 2.1 5.1 18.1 91 A 6 A C 0.2 5.6 19.7 91 A 6 A O 0.6 5.7 20.8 92 A 6 A N 1.7 7.4 18.9 91 A 6 A CA 1.0 6.1 18.5 91 A 7 A N −0.9 4.9 19.3 90 A 7 A CA −1.8 4.3 20.3 89 A 7 A CB −2.6 3.2 19.7 88 A 7 A C −1.1 3.9 21.6 87 A 7 A O −1.4 4.4 22.7 87 A 8 G N −0.2 2.9 21.4 85 A 8 G CA 0.6 2.4 22.5 81 A 8 G C 1.8 3.2 22.7 79 A 8 G O 1.8 4.4 23.1 79 A 9 P N 3.0 2.6 22.4 76 A 9 P CD 3.2 1.2 22.0 75 A 9 P CA 4.3 3.3 22.6 73 A 9 P CB 5.3 2.1 22.6 74 A 9 P CG 4.7 1.2 21.6 75 A 9 P C 4.6 4.3 21.5 71 A 9 P O 4.2 4.1 20.3 71 A 10 E N 5.3 5.4 21.8 69 A 10 E CA 5.7 6.4 20.8 66 A 10 E CB 6.2 7.7 21.6 67 A 10 E CG 5.2 8.2 22.6 67 A 10 E CD 5.7 9.4 23.3 67 A 10 E OE1 6.0 10.4 22.6 66 A 10 E OE2 5.8 9.4 24.5 66 A 10 E C 6.8 5.8 20.0 65 A 10 E O 7.6 5.0 20.5 64 A 11 M N 7.0 6.3 18.8 64 A 11 M CA 8.0 5.8 17.9 62 A 11 M CB 7.4 5.1 16.7 62 A 11 M CG 6.4 4.0 17.0 59 A 11 M SD 7.1 2.6 18.0 58 A 11 M CE 8.0 1.7 16.7 59 A 11 M C 9.0 6.8 17.4 61 A 11 M O 8.6 8.0 17.1 61 A 12 V N 10.2 6.5 17.3 60 A 12 V CA 11.3 7.4 16.8 60 A 12 V CB 12.1 8.0 18.0 59 A 12 V CG1 13.3 8.7 17.4 58 A 12 V CG2 11.3 8.9 18.8 58 A 12 V C 12.2 6.5 16.0 60 A 12 V O 12.8 5.6 16.5 61 A 13 R N 12.3 6.8 14.7 59 A 13 R CA 13.1 6.1 13.7 59 A 13 R CB 14.6 6.4 14.0 59 A 13 R CG 15.0 7.8 13.6 58 A 13 R CD 16.5 7.8 13.7 58 A 13 R NE 17.1 8.9 12.8 58 A 13 R CZ 18.4 8.9 12.4 60 A 13 R NH1 19.2 7.9 12.8 60 A 13 R NH2 18.8 9.8 11.6 59 A 13 R C 12.8 4.6 13.8 58 A 13 R O 13.7 3.8 14.0 59 A 14 G N 11.6 4.2 13.6 57 A 14 G CA 11.2 2.8 13.6 57 A 14 G C 11.4 2.1 14.9 56 A 14 G O 11.2 0.9 15.0 57 A 15 Q N 11.9 2.8 16.0 56 A 15 Q CA 12.2 2.1 17.2 54 A 15 Q CB 13.5 2.4 17.8 55 A 15 Q CG 14.7 1.8 17.0 57 A 15 Q CD 15.9 1.6 17.9 59 A 15 Q OE1 17.0 1.4 17.4 61 A 15 Q NE2 15.7 1.7 19.2 58 A 15 Q C 11.1 2.5 18.3 53 A 15 Q O 10.5 3.5 18.2 50 A 16 V N 11.0 1.6 19.3 51 A 16 V CA 10.2 1.9 20.4 51 A 16 V CB 9.7 0.6 21.1 51 A 16 V CG1 8.9 0.9 22.3 50 A 16 V CG2 8.8 −0.2 20.1 54 A 16 V C 10.9 2.7 21.4 50 A 16 V O 12.0 2.4 21.9 49 A 17 F N 10.3 3.9 21.8 51 A 17 F CA 10.8 4.8 22.8 50 A 17 F CB 11.1 6.1 22.1 49 A 17 F CG 12.4 6.8 22.6 48 A 17 F CD1 13.6 6.2 22.3 47 A 17 F CD2 12.3 7.8 23.5 48 A 17 F CE1 14.8 6.7 22.8 45 A 17 F CE2 13.5 8.4 24.1 48 A 17 F CZ 14.7 7.8 23.7 47 A 17 F C 9.6 4.9 23.7 49 A 17 F O 9.0 6.0 23.8 49 A 18 D N 9.3 3.8 24.4 49 A 18 D CA 8.2 3.8 25.4 50 A 18 D CB 7.9 2.3 25.5 50 A 18 D CG 6.5 2.1 26.3 53 A 18 D OD1 5.6 2.9 26.1 52 A 18 D OD2 6.4 1.1 27.0 54 A 18 D C 8.4 4.4 26.7 50 A 18 D O 8.6 3.8 27.7 49 A 19 V N 8.4 5.8 26.7 49 A 19 V CA 8.5 6.5 28.0 50 A 19 V CB 9.5 7.7 27.7 48 A 19 V CG1 10.9 7.2 27.5 46 A 19 V CG2 9.0 8.6 26.6 46 A 19 V C 7.2 7.0 28.5 52 A 19 V O 7.0 8.2 28.6 52 A 20 G N 6.3 6.1 28.8 52 A 20 G CA 5.0 6.4 29.4 50 A 20 G C 4.3 7.6 28.8 49 A 20 G O 4.6 8.0 27.6 48 A 21 P N 3.4 8.2 29.5 49 A 21 P CD 2.7 7.6 30.7 48 A 21 P CA 2.6 9.4 29.1 49 A 21 P CB 1.3 9.2 29.7 47 A 21 P CG 1.7 8.7 31.1 47 A 21 P C 3.3 10.7 29.4 48 A 21 P O 3.2 11.7 28.8 48 A 22 R N 4.1 10.7 30.5 47 A 22 R CA 4.8 11.8 31.0 48 A 22 R CB 5.6 11.5 32.3 47 A 22 R CG 6.3 12.7 32.9 48 A 22 R CD 7.1 12.2 34.1 47 A 22 R NE 8.0 13.3 34.6 47 A 22 R CZ 8.8 13.2 35.6 48 A 22 R NH1 8.9 12.0 36.3 46 A 22 R NH2 9.6 14.2 36.0 47 A 22 R C 5.7 12.5 30.0 48 A 22 R O 5.8 13.7 29.9 49 A 23 Y N 6.5 11.7 29.2 46 A 23 Y CA 7.4 12.2 28.3 45 A 23 Y CB 8.7 11.5 28.4 41 A 23 Y CG 9.3 11.6 29.8 37 A 23 Y CD1 9.9 12.8 30.2 38 A 23 Y CE1 10.4 12.8 31.5 37 A 23 Y CD2 9.3 10.5 30.6 38 A 23 Y CE2 9.8 10.6 31.9 35 A 23 Y CZ 10.4 11.7 32.4 37 A 23 Y OH 10.9 11.8 33.6 35 A 23 Y C 6.8 12.1 26.9 45 A 23 Y O 6.3 11.0 26.5 46 A 24 T N 6.8 13.2 26.1 48 A 24 T CA 6.2 13.2 24.8 50 A 24 T CB 4.8 13.7 24.8 51 A 24 T OG1 4.8 15.1 25.0 52 A 24 T CG2 4.0 13.0 25.9 49 A 24 T C 7.0 14.1 23.8 52 A 24 T O 8.1 14.5 24.1 55 A 25 N N 6.4 14.4 22.6 53 A 25 N CA 7.0 15.2 21.6 54 A 25 N CB 6.9 16.7 22.0 55 A 25 N CG 5.4 17.0 22.4 57 A 25 N OD1 4.6 16.9 21.5 57 A 25 N ND2 5.2 17.5 23.6 57 A 25 N C 8.5 14.9 21.4 55 A 25 N O 9.3 15.8 21.1 56 A 26 L N 8.8 13.6 21.5 56 A 26 L CA 10.2 13.1 21.3 56 A 26 L CB 10.2 11.6 21.2 55 A 26 L CG 10.1 10.7 22.4 55 A 26 L CD1 9.2 11.3 23.4 56 A 26 L CD2 9.7 9.3 22.1 56 A 26 L C 10.8 13.8 20.1 57 A 26 L O 10.2 14.2 19.2 57 A 27 S N 12.2 13.8 20.1 58 A 27 S CA 12.9 14.4 19.0 57 A 27 S CB 13.0 15.9 19.1 57 A 27 S OG 13.7 16.5 18.1 56 A 27 S C 14.3 13.8 19.0 58 A 27 S O 15.2 14.2 19.8 59 A 28 Y N 14.6 12.9 18.1 57 A 28 Y CA 15.9 12.2 17.9 57 A 28 Y CB 15.9 11.4 16.6 56 A 28 Y CG 17.2 10.7 16.4 55 A 28 Y CD1 17.5 9.5 17.1 56 A 28 Y CE1 18.7 8.8 16.8 55 A 28 Y CD2 18.1 11.2 15.5 56 A 28 Y CE2 19.3 10.5 15.2 56 A 28 Y CZ 19.6 9.3 15.9 55 A 28 Y OH 20.8 8.7 15.7 55 A 28 Y C 17.1 13.2 17.9 56 A 28 Y O 17.0 14.3 17.3 56 A 29 I N 18.2 12.8 18.5 55 A 29 I CA 19.4 13.7 18.6 55 A 29 I CB 19.5 14.4 19.9 55 A 29 I CG2 18.5 15.5 20.0 57 A 29 I CG1 19.4 13.5 21.1 55 A 29 I CD1 19.4 14.2 22.4 53 A 29 I C 20.6 12.9 18.3 54 A 29 I O 21.6 13.4 17.8 53 A 30 G N 20.6 11.6 18.5 53 A 30 G CA 21.8 10.8 18.2 52 A 30 G C 21.8 9.4 18.9 52 A 30 G O 21.0 9.0 19.7 51 A 31 E N 22.8 8.6 18.4 53 A 31 E CA 23.0 7.2 18.9 54 A 31 E CB 23.5 6.3 17.8 54 A 31 E CG 22.6 6.0 16.6 55 A 31 E CD 21.3 5.3 17.1 56 A 31 E OE1 21.5 4.2 17.8 56 A 31 E OE2 20.2 5.7 16.7 55 A 31 E C 23.9 7.2 20.1 55 A 31 E O 24.9 7.9 20.1 54 A 32 G N 23.6 6.4 21.1 55 A 32 G CA 24.4 6.2 22.3 55 A 32 G C 25.0 4.9 22.3 55 A 32 G O 24.8 4.0 21.4 56 A 33 A N 25.9 4.6 23.3 54 A 33 A CA 26.6 3.3 23.4 53 A 33 A CB 27.2 3.2 24.8 53 A 33 A C 25.7 2.1 23.2 53 A 33 A O 25.9 1.3 22.3 53 A 34 Y N 24.6 2.1 24.0 52 A 34 Y CA 23.7 0.9 23.8 52 A 34 Y CB 23.7 0.1 25.1 52 A 34 Y CG 25.0 0.0 25.8 53 A 34 Y CD1 26.1 −0.6 25.1 53 A 34 Y CE1 27.4 −0.6 25.7 54 A 34 Y CD2 25.2 0.5 27.1 52 A 34 Y CE2 26.5 0.5 27.7 53 A 34 Y CZ 27.6 −0.1 27.0 53 A 34 Y OH 28.8 −0.1 27.5 52 A 34 Y C 22.2 1.3 23.5 50 A 34 Y O 21.3 0.6 24.0 50 A 35 G N 22.0 2.3 22.7 49 A 35 G CA 20.7 2.7 22.3 48 A 35 G C 20.7 4.2 21.8 48 A 35 G O 21.7 4.8 21.8 49 A 36 M N 19.5 4.6 21.3 46 A 36 M CA 19.4 6.0 20.8 45 A 36 M CB 18.5 6.1 19.7 46 A 36 M CG 17.0 5.8 20.0 46 A 36 M SD 15.9 6.6 18.8 49 A 36 M CE 16.2 5.6 17.3 48 A 36 M C 19.0 7.0 21.9 44 A 36 M O 18.4 6.6 23.0 40 A 37 V N 19.4 8.3 21.7 44 A 37 V CA 19.1 9.3 22.6 45 A 37 V CB 20.4 10.0 23.1 45 A 37 V CG1 20.1 11.1 24.1 44 A 37 V CG2 21.4 9.0 23.6 44 A 37 V C 18.2 10.4 22.0 45 A 37 V O 18.4 10.8 20.9 44 A 38 C N 17.1 10.7 22.7 46 A 38 C CA 16.2 11.7 22.2 48 A 38 C CB 14.8 11.0 21.9 49 A 38 C SG 14.9 9.8 20.6 51 A 38 C C 15.9 12.8 23.2 48 A 38 C O 16.3 12.6 24.4 49 A 39 S N 15.2 13.9 22.8 48 A 39 S CA 14.9 14.9 23.8 50 A 39 S CB 15.4 16.3 23.3 49 A 39 S OG 14.9 16.6 22.0 48 A 39 S C 13.4 15.0 23.8 50 A 39 S O 12.7 15.4 22.9 52 A 40 A N 12.8 14.6 25.0 51 A 40 A CA 11.4 14.6 25.2 51 A 40 A CB 11.0 13.5 26.1 49 A 40 A C 11.0 15.9 25.8 53 A 40 A O 11.8 16.9 25.9 51 A 41 Y N 9.7 16.0 26.2 56 A 41 Y CA 9.2 17.2 26.9 59 A 41 Y CB 8.2 17.9 26.0 62 A 41 Y CG 7.5 19.0 26.6 64 A 41 Y CD1 8.1 20.2 26.8 66 A 41 Y CE1 7.5 21.3 27.5 67 A 41 Y CD2 6.2 18.9 27.1 66 A 41 Y CE2 5.5 19.9 27.8 68 A 41 Y CZ 6.2 21.1 28.0 68 A 41 Y OH 5.6 22.1 28.7 69 A 41 Y C 8.5 16.7 28.1 59 A 41 Y O 7.4 16.1 28.0 61 A 42 D N 9.1 16.9 29.3 59 A 42 D CA 8.4 16.4 30.5 59 A 42 D CB 9.3 16.7 31.7 57 A 42 D CG 8.9 15.9 32.9 58 A 42 D OD1 7.8 15.5 33.0 57 A 42 D OD2 9.8 15.6 33.8 56 A 42 D C 7.1 17.2 30.6 60 A 42 D O 7.1 18.4 30.5 62 A 43 N N 6.0 16.5 30.8 60 A 43 N CA 4.7 17.1 30.9 60 A 43 N CB 3.6 16.2 30.5 60 A 43 N CG 3.6 16.0 29.0 61 A 43 N OD1 3.5 17.0 28.2 60 A 43 N ND2 3.7 14.8 28.5 60 A 43 N C 4.5 17.5 32.4 60 A 43 N O 3.6 18.3 32.7 61 A 44 L N 5.3 17.0 33.3 60 A 44 L CA 5.3 17.2 34.7 59 A 44 L CB 5.8 16.1 35.5 57 A 44 L CG 6.0 16.3 37.0 56 A 44 L CD1 4.9 17.1 37.6 56 A 44 L CD2 6.2 15.0 37.7 54 A 44 L C 6.1 18.5 35.0 59 A 44 L O 5.5 19.4 35.6 60 A 45 N N 7.3 18.5 34.6 58 A 45 N CA 8.2 19.7 34.9 57 A 45 N CB 9.6 19.3 35.3 55 A 45 N CG 9.6 18.3 36.4 53 A 45 N OD1 8.9 18.5 37.4 53 A 45 N ND2 10.4 17.2 36.3 53 A 45 N C 8.2 20.6 33.7 56 A 45 N O 9.2 21.5 33.6 58 A 46 K N 7.2 20.5 32.8 56 A 46 K CA 7.1 21.4 31.6 57 A 46 K CB 6.3 22.6 31.9 59 A 46 K CG 4.8 22.4 32.3 60 A 46 K CD 4.7 21.8 33.7 60 A 46 K CE 3.2 21.7 34.2 60 A 46 K NZ 2.4 20.8 33.3 60 A 46 K C 8.4 21.8 30.9 57 A 46 K O 8.5 22.8 30.3 56 A 47 V N 9.5 21.0 31.1 56 A 47 V CA 10.8 21.3 30.5 55 A 47 V CB 11.9 21.5 31.6 55 A 47 V CG1 11.7 22.8 32.2 56 A 47 V CG2 11.8 20.4 32.6 55 A 47 V C 11.2 20.1 29.6 54 A 47 V O 11.1 18.9 30.0 53 A 48 R N 11.8 20.4 28.4 53 A 48 R CA 12.3 19.4 27.6 53 A 48 R CB 12.6 19.9 26.2 53 A 48 R CG 11.4 20.3 25.4 52 A 48 R CD 11.7 20.7 24.0 53 A 48 R NE 12.3 19.7 23.1 53 A 48 R CZ 11.6 18.6 22.8 52 A 48 R NH1 10.3 18.4 23.2 52 A 48 R NH2 12.1 17.6 22.0 52 A 48 R C 13.5 18.8 28.2 53 A 48 R O 14.5 19.6 28.4 54 A 49 V N 13.5 17.5 28.5 51 A 49 V CA 14.7 16.9 29.1 49 A 49 V CB 14.3 15.9 30.2 49 A 49 V CG1 13.7 16.7 31.4 47 A 49 V CG2 13.2 14.9 29.7 48 A 49 V C 15.4 16.1 28.0 47 A 49 V O 15.1 16.2 26.8 47 A 50 A N 16.3 15.2 28.4 46 A 50 A CA 17.1 14.4 27.5 43 A 50 A CB 18.6 14.7 27.5 43 A 50 A C 16.9 12.9 28.0 40 A 50 A O 16.9 12.7 29.2 38 A 51 I N 16.7 12.0 27.1 38 A 51 I CA 16.5 10.6 27.5 38 A 51 I CB 15.0 10.2 27.4 37 A 51 I CG2 14.8 8.8 27.9 33 A 51 I CG1 14.2 11.2 28.2 36 A 51 I CD1 12.7 10.9 28.1 38 A 51 I C 17.3 9.7 26.6 38 A 51 I O 17.5 9.9 25.4 38 A 52 K N 17.9 8.7 27.2 37 A 52 K CA 18.7 7.7 26.4 37 A 52 K CB 20.2 7.9 26.6 38 A 52 K CG 20.7 7.6 28.0 40 A 52 K CD 21.9 8.5 28.2 44 A 52 K CE 22.9 7.9 29.3 48 A 52 K NZ 23.8 6.9 28.6 49 A 52 K C 18.2 6.3 26.6 34 A 52 K O 18.1 5.9 27.8 31 A 53 K N 17.9 5.6 25.5 35 A 53 K CA 17.4 4.2 25.6 36 A 53 K CB 16.6 3.9 24.4 35 A 53 K CG 15.9 2.6 24.4 36 A 53 K CD 15.1 2.3 23.1 35 A 53 K CE 14.6 0.9 23.0 36 A 53 K NZ 14.1 0.6 21.6 34 A 53 K C 18.6 3.3 25.7 35 A 53 K O 19.5 3.4 24.9 34 A 54 I N 18.6 2.5 26.7 36 A 54 I CA 19.8 1.6 26.9 36 A 54 I CB 20.5 2.0 28.2 35 A 54 I CG2 21.7 1.1 28.4 32 A 54 I CG1 20.9 3.4 28.1 36 A 54 I CD1 21.6 4.0 29.4 38 A 54 I C 19.3 0.1 27.0 37 A 54 I O 18.6 −0.2 28.0 39 A 55 S N 19.8 −0.7 26.1 39 A 55 S CA 19.4 −2.1 26.0 42 A 55 S CB 18.7 −2.4 24.7 42 A 55 S OG 17.9 −1.3 24.3 40 A 55 S C 20.7 −2.9 26.1 44 A 55 S O 21.3 −3.4 25.1 46 A 56 P N 21.2 −3.1 27.4 45 A 56 P CD 20.8 −2.3 28.6 45 A 56 P CA 22.5 −3.8 27.6 45 A 56 P CB 23.1 −2.9 28.7 46 A 56 P CG 22.0 −2.7 29.6 44 A 56 P C 22.4 −5.3 28.1 47 A 56 P O 23.4 −6.0 27.9 47 A 57 F N 21.3 −5.7 28.6 48 A 57 F CA 21.1 −7.0 29.1 50 A 57 F CB 19.6 −7.2 29.4 50 A 57 F CG 19.1 −6.1 30.3 51 A 57 F CD1 19.6 −5.8 31.5 52 A 57 F CD2 18.1 −5.3 29.8 52 A 57 F CE1 19.2 −4.8 32.3 53 A 57 F CE2 17.6 −4.2 30.6 53 A 57 F CZ 18.2 −3.9 31.8 52 A 57 F C 21.6 −8.2 28.3 50 A 57 F O 21.6 −9.4 28.8 50 A 58 E N 22.1 −8.0 27.1 50 A 58 E CA 22.6 −9.1 26.2 52 A 58 E CB 22.6 −8.7 24.8 54 A 58 E CG 21.2 −8.3 24.3 57 A 58 E CD 20.3 −9.5 24.3 60 A 58 E OE1 20.5 −10.5 23.5 61 A 58 E OE2 19.3 −9.6 25.0 60 A 58 E C 24.1 −9.4 26.6 52 A 58 E O 24.5 −10.6 26.5 52 A 59 H N 24.9 −8.5 27.0 50 A 59 H CA 26.3 −8.7 27.4 50 A 59 H CB 27.2 −8.0 26.4 52 A 59 H CG 26.9 −8.2 25.0 55 A 59 H CD2 27.5 −8.9 24.0 55 A 59 H ND1 25.7 −7.7 24.4 55 A 59 H CE1 25.7 −8.1 23.1 56 A 59 H NE2 26.7 −8.8 22.8 57 A 59 H C 26.6 −8.3 28.8 49 A 59 H O 26.1 −7.3 29.3 49 A 60 Q N 27.5 −9.0 29.4 47 A 60 Q CA 27.9 −8.7 30.8 46 A 60 Q CB 28.9 −9.7 31.3 45 A 60 Q CG 29.6 −9.3 32.6 46 A 60 Q CD 30.9 −10.0 32.8 46 A 60 Q OE1 31.8 −10.0 32.0 48 A 60 Q NE2 31.1 −10.6 34.0 46 A 60 Q C 28.6 −7.3 30.9 46 A 60 Q O 28.2 −6.5 31.8 47 A 61 T N 29.6 −7.0 30.0 46 A 61 T CA 30.3 −5.8 30.1 46 A 61 T CB 31.4 −5.7 29.1 44 A 61 T OG1 31.0 −6.0 27.8 50 A 61 T CG2 32.4 −6.8 29.4 43 A 61 T C 29.3 −4.6 29.8 46 A 61 T O 29.5 −3.5 30.3 47 A 62 Y N 28.3 −4.8 29.0 46 A 62 Y CA 27.3 −3.8 28.8 46 A 62 Y CB 26.3 −4.3 27.7 49 A 62 Y CG 26.8 −4.1 26.3 51 A 62 Y CD1 28.2 −4.0 26.0 51 A 62 Y CE1 28.7 −3.9 24.7 52 A 62 Y CD2 26.0 −4.0 25.2 51 A 62 Y CE2 26.5 −3.9 23.9 51 A 62 Y CZ 27.9 −3.8 23.7 51 A 62 Y OH 28.4 −3.6 22.4 51 A 62 Y C 26.5 −3.6 30.1 46 A 62 Y O 26.2 −2.4 30.4 45 A 63 C N 26.2 −4.7 30.8 43 A 63 C CA 25.5 −4.6 32.1 41 A 63 C CB 25.1 −6.0 32.5 42 A 63 C SG 23.7 −6.7 31.6 41 A 63 C C 26.4 −3.9 33.2 40 A 63 C O 25.9 −3.1 33.9 39 A 64 Q N 27.7 −4.3 33.2 38 A 64 Q CA 28.6 −3.7 34.2 38 A 64 Q CB 30.0 −4.2 34.0 38 A 64 Q CG 30.3 −5.6 34.5 42 A 64 Q CD 31.8 −5.9 34.4 44 A 64 Q OE1 32.4 −5.6 33.3 46 A 64 Q NE2 32.4 −6.4 35.4 44 A 64 Q C 28.6 −2.2 34.2 37 A 64 Q O 28.4 −1.5 35.2 36 A 65 R N 28.7 −1.7 33.0 35 A 65 R CA 28.8 −0.2 32.7 37 A 65 R CB 29.3 0.0 31.3 36 A 65 R CG 30.7 −0.5 31.1 38 A 65 R CD 31.3 −0.4 29.7 40 A 65 R NE 32.7 −0.8 29.6 43 A 65 R CZ 33.4 −0.8 28.5 44 A 65 R NH1 32.8 −0.5 27.3 41 A 65 R NH2 34.6 −1.2 28.5 40 A 65 R C 27.5 0.5 33.0 37 A 65 R O 27.5 1.6 33.4 39 A 66 T N 26.4 −0.2 32.7 37 A 66 T CA 25.1 0.4 32.9 35 A 66 T CB 24.0 −0.5 32.3 35 A 66 T OG1 24.1 −0.5 30.9 35 A 66 T CG2 22.6 0.0 32.7 33 A 66 T C 24.8 0.5 34.4 35 A 66 T O 24.4 1.6 34.9 35 A 67 L N 25.1 −0.5 35.2 33 A 67 L CA 25.0 −0.5 36.7 32 A 67 L CB 25.2 −1.9 37.2 31 A 67 L CG 24.7 −2.4 38.6 32 A 67 L CD1 25.8 −2.2 39.6 32 A 67 L CD2 23.4 −1.8 38.9 29 A 67 L C 25.9 0.5 37.3 32 A 67 L O 25.5 1.3 38.2 29 A 68 R N 27.2 0.6 36.8 31 A 68 R CA 28.2 1.5 37.3 29 A 68 R CB 29.5 1.3 36.6 25 A 68 R CG 30.4 0.2 37.2 23 A 68 R CD 31.5 −0.1 36.3 20 A 68 R NE 32.3 −1.3 36.8 19 A 68 R CZ 33.3 −1.9 36.2 20 A 68 R NH1 33.8 −1.4 35.1 16 A 68 R NH2 33.9 −2.9 36.8 18 A 68 R C 27.7 3.0 37.1 28 A 68 R O 27.6 3.7 38.1 26 A 69 E N 27.4 3.4 35.9 28 A 69 E CA 26.9 4.7 35.7 29 A 69 E CB 26.6 4.9 34.2 30 A 69 E CG 25.9 6.2 33.9 34 A 69 E CD 26.0 6.7 32.5 36 A 69 E OE1 25.6 5.9 31.6 36 A 69 E OE2 26.4 7.8 32.2 34 A 69 E C 25.7 5.1 36.5 30 A 69 E O 25.7 6.2 37.1 31 A 70 I N 24.8 4.2 36.7 26 A 70 I CA 23.6 4.4 37.5 25 A 70 I CB 22.6 3.2 37.3 25 A 70 I CG2 21.5 3.4 38.3 22 A 70 I CG1 22.0 3.2 35.9 22 A 70 I CD1 21.3 2.0 35.6 21 A 70 I C 23.9 4.6 39.0 25 A 70 I O 23.5 5.5 39.6 27 A 71 K N 24.6 3.6 39.6 25 A 71 K CA 24.9 3.7 41.0 28 A 71 K CB 25.7 2.5 41.5 30 A 71 K CG 24.8 1.2 41.4 33 A 71 K CD 25.6 −0.0 41.9 34 A 71 K CE 25.9 0.1 43.4 37 A 71 K NZ 26.6 −1.2 43.9 39 A 71 K C 25.7 5.0 41.3 29 A 71 K O 25.4 5.7 42.2 29 A 72 I N 26.7 5.2 40.5 27 A 72 I CA 27.5 6.4 40.6 26 A 72 I CB 28.7 6.4 39.7 26 A 72 I CG2 29.4 7.8 39.6 21 A 72 I CG1 29.7 5.4 40.1 22 A 72 I CD1 30.7 5.0 38.9 22 A 72 I C 26.7 7.7 40.5 25 A 72 I O 26.7 8.6 41.3 25 A 73 L N 26.1 7.9 39.3 24 A 73 L CA 25.3 9.1 39.0 26 A 73 L CB 24.9 9.0 37.5 25 A 73 L CG 25.4 10.1 36.6 25 A 73 L CD1 26.9 10.2 36.9 21 A 73 L CD2 25.1 9.8 35.2 21 A 73 L C 24.1 9.3 39.9 27 A 73 L O 23.6 10.4 40.1 29 A 74 L N 23.6 8.2 40.5 28 A 74 L CA 22.5 8.3 41.4 30 A 74 L CB 21.8 6.9 41.6 28 A 74 L CG 20.3 6.7 41.3 31 A 74 L CD1 19.8 7.7 40.2 25 A 74 L CD2 20.1 5.3 40.9 32 A 74 L C 22.9 8.8 42.7 30 A 74 L O 22.2 9.6 43.4 30 A 75 R N 24.1 8.5 43.2 30 A 75 R CA 24.7 9.0 44.4 31 A 75 R CB 25.7 8.0 45.0 34 A 75 R CG 26.3 8.5 46.3 37 A 75 R CD 27.3 7.5 46.9 40 A 75 R NE 26.7 6.2 47.2 42 A 75 R CZ 27.3 5.3 48.0 43 A 75 R NH1 28.5 5.6 48.5 44 A 75 R NH2 26.7 4.1 48.2 42 A 75 R C 25.3 10.4 44.3 30 A 75 R O 25.2 11.1 45.3 30 A 76 F N 25.9 10.7 43.2 27 A 76 F CA 26.6 12.0 43.0 26 A 76 F CB 27.3 12.0 41.7 23 A 76 F CG 28.7 11.3 41.8 23 A 76 F CD1 29.1 10.7 42.9 20 A 76 F CD2 29.5 11.4 40.7 20 A 76 F CE1 30.4 10.1 43.0 22 A 76 F CE2 30.8 10.8 40.7 23 A 76 F CZ 31.2 10.2 41.9 21 A 76 F C 25.6 13.2 43.0 26 A 76 F O 24.5 13.1 42.5 26 A 77 R N 26.0 14.3 43.6 28 A 77 R CA 25.2 15.5 43.7 29 A 77 R CB 24.6 15.6 45.1 34 A 77 R CG 25.6 15.7 46.3 43 A 77 R CD 25.4 14.6 47.3 49 A 77 R NE 26.7 14.0 47.7 53 A 77 R CZ 27.7 14.5 48.3 55 A 77 R NH1 27.7 15.8 48.6 58 A 77 R NH2 28.8 13.8 48.5 55 A 77 R C 26.2 16.7 43.5 26 A 77 R O 26.7 17.3 44.5 25 A 78 H N 26.3 17.2 42.3 24 A 78 H CA 27.2 18.3 42.0 22 A 78 H CB 28.6 17.8 41.8 19 A 78 H CG 29.7 18.8 41.8 21 A 78 H CD2 30.1 19.7 40.8 19 A 78 H ND1 30.5 19.1 42.8 21 A 78 H CE1 31.4 20.0 42.5 20 A 78 H NE2 31.2 20.4 41.3 24 A 78 H C 26.8 19.1 40.8 22 A 78 H O 26.2 18.6 39.8 22 A 79 E N 27.0 20.4 40.9 21 A 79 E CA 26.6 21.4 39.8 21 A 79 E CB 26.9 22.8 40.2 23 A 79 E CG 26.1 23.3 41.4 27 A 79 E CD 26.5 24.7 41.7 30 A 79 E OE1 25.7 25.4 42.5 33 A 79 E OE2 27.6 25.2 41.3 33 A 79 E C 27.3 21.1 38.5 22 A 79 E O 26.7 21.3 37.4 20 A 80 N N 28.5 20.5 38.5 21 A 80 N CA 29.2 20.2 37.3 21 A 80 N CB 30.7 20.7 37.5 18 A 80 N CG 30.8 22.2 37.9 21 A 80 N OD1 31.3 22.5 38.9 23 A 80 N ND2 30.3 23.1 37.0 15 A 80 N C 29.2 18.8 36.8 22 A 80 N O 30.0 18.3 36.0 22 A 81 I N 28.2 18.0 37.4 19 A 81 I CA 28.0 16.6 37.0 18 A 81 I CB 28.4 15.7 38.2 19 A 81 I CG2 28.1 14.2 37.8 14 A 81 I CG1 29.9 15.9 38.6 18 A 81 I CD1 30.3 15.0 39.7 17 A 81 I C 26.6 16.3 36.6 18 A 81 I O 25.7 16.6 37.4 15 A 82 I N 26.4 15.9 35.4 19 A 82 I CA 25.0 15.6 35.0 20 A 82 I CB 25.0 14.9 33.6 22 A 82 I CG2 25.5 13.5 33.6 18 A 82 I CG1 23.5 15.0 33.0 23 A 82 I CD1 22.9 16.3 32.9 22 A 82 I C 24.4 14.6 36.0 21 A 82 I O 25.1 13.7 36.6 21 A 83 G N 23.1 14.7 36.3 23 A 83 G CA 22.5 13.8 37.2 26 A 83 G C 21.4 13.0 36.5 29 A 83 G O 21.1 13.3 35.3 29 A 84 I N 20.7 12.1 37.2 30 A 84 I CA 19.6 11.3 36.6 31 A 84 I CB 19.8 9.8 36.8 31 A 84 I CG2 18.6 9.0 36.3 30 A 84 I CG1 21.1 9.3 36.2 27 A 84 I CD1 21.3 7.8 36.4 26 A 84 I C 18.3 11.8 37.3 32 A 84 I O 18.1 11.6 38.5 33 A 85 N N 17.4 12.4 36.5 34 A 85 N CA 16.2 12.9 37.1 37 A 85 N CB 15.6 14.1 36.3 36 A 85 N CG 16.7 15.0 35.8 39 A 85 N OD1 17.7 15.2 36.5 38 A 85 N ND2 16.5 15.6 34.7 39 A 85 N C 15.1 11.8 37.2 38 A 85 N O 14.1 12.0 37.9 40 A 86 D N 15.2 10.7 36.5 38 A 86 D CA 14.2 9.6 36.5 38 A 86 D CB 12.9 10.2 36.0 35 A 86 D CG 11.7 9.3 36.0 35 A 86 D OD1 11.7 8.3 36.8 33 A 86 D OD2 10.8 9.4 35.2 35 A 86 D C 14.7 8.5 35.6 40 A 86 D O 15.5 8.6 34.7 42 A 87 I N 14.1 7.3 35.9 40 A 87 I CA 14.4 6.1 35.1 40 A 87 I CB 15.4 5.2 35.8 39 A 87 I CG2 15.6 3.9 35.0 37 A 87 I CG1 16.7 5.9 36.0 37 A 87 I CD1 17.8 5.1 36.6 35 A 87 I C 13.1 5.2 34.9 42 A 87 I O 12.5 4.7 35.8 42 A 88 I N 12.8 5.1 33.6 43 A 88 I CA 11.6 4.3 33.2 44 A 88 I CB 10.9 5.0 32.0 44 A 88 I CG2 9.8 4.1 31.4 43 A 88 I CG1 10.3 6.3 32.5 42 A 88 I CD1 9.6 7.1 31.4 41 A 88 I C 12.0 2.9 32.7 45 A 88 I O 12.8 2.8 31.8 45 A 89 R N 11.5 1.9 33.3 47 A 89 R CA 11.8 0.5 33.0 48 A 89 R CB 13.1 −0.0 33.6 48 A 89 R CG 13.1 0.1 35.1 47 A 89 R CD 12.2 −1.0 35.8 48 A 89 R NE 12.6 −1.1 37.2 50 A 89 R CZ 11.9 −1.7 38.1 50 A 89 R NH1 10.7 −2.3 37.8 52 A 89 R NH2 12.3 −1.8 39.4 49 A 89 R C 10.6 −0.4 33.3 49 A 89 R O 9.8 −0.1 34.3 49 A 90 A N 10.4 −1.5 32.6 51 A 90 A CA 9.3 −2.4 32.8 52 A 90 A CB 9.5 −3.7 32.0 51 A 90 A C 9.0 −2.8 34.2 52 A 90 A O 9.9 −2.9 35.1 52 A 91 P N 7.7 −2.9 34.6 53 A 91 P CD 6.5 −2.7 33.7 53 A 91 P CA 7.2 −3.2 35.9 53 A 91 P CB 5.7 −3.3 35.8 53 A 91 P CG 5.4 −2.4 34.6 53 A 91 P C 7.8 −4.6 36.4 52 A 91 P O 8.0 −4.7 37.6 52 A 92 T N 7.9 −5.5 35.5 53 A 92 T CA 8.5 −6.8 35.9 56 A 92 T CB 7.5 −7.9 35.5 56 A 92 T OG1 7.4 −8.1 34.1 58 A 92 T CG2 6.1 −7.6 36.0 56 A 92 T C 9.8 −7.1 35.1 57 A 92 T O 9.9 −6.8 34.0 57 A 93 I N 10.8 −7.6 35.9 57 A 93 I CA 12.1 −7.9 35.3 58 A 93 I CB 12.9 −8.7 36.3 58 A 93 I CG2 12.3 −10.0 36.5 57 A 93 I CG1 14.4 −8.8 35.7 58 A 93 I CD1 15.4 −9.3 36.8 58 A 93 I C 12.0 −8.5 33.9 58 A 93 I O 12.7 −8.1 33.0 58 A 94 E N 11.2 −9.6 33.8 58 A 94 E CA 11.1 −10.3 32.5 56 A 94 E CB 10.0 −11.4 32.5 57 A 94 E CG 10.4 −12.7 33.3 56 A 94 E CD 10.5 −12.5 34.8 57 A 94 E OE1 9.6 −11.8 35.4 56 A 94 E OE2 11.5 −13.0 35.4 56 A 94 E C 10.8 −9.3 31.4 56 A 94 E O 11.3 −9.5 30.2 56 A 95 Q N 10.0 −8.3 31.7 56 A 95 Q CA 9.6 −7.3 30.7 57 A 95 Q CB 8.3 −6.6 31.1 59 A 95 Q CG 7.1 −7.5 31.4 61 A 95 Q CD 5.9 −6.8 31.7 62 A 95 Q OE1 5.3 −6.1 30.9 63 A 95 Q NE2 5.5 −6.8 33.0 61 A 95 Q C 10.6 −6.3 30.4 55 A 95 Q O 10.5 −5.5 29.4 57 A 96 M N 11.6 −6.2 31.3 53 A 96 M CA 12.7 −5.2 31.2 51 A 96 M CB 13.3 −4.9 32.5 50 A 96 M CG 14.4 −3.8 32.5 45 A 96 M SD 15.0 −3.5 34.2 42 A 96 M CE 16.0 −4.9 34.4 40 A 96 M C 13.7 −5.6 30.1 50 A 96 M O 14.6 −6.5 30.4 47 A 97 K N 13.7 −5.0 29.0 50 A 97 K CA 14.6 −5.2 27.9 52 A 97 K CB 13.9 −5.6 26.6 53 A 97 K CG 12.8 −6.6 26.8 56 A 97 K CD 13.3 −8.0 27.0 59 A 97 K CE 12.2 −9.0 27.1 60 A 97 K NZ 12.8 −10.4 27.3 61 A 97 K C 15.4 −3.9 27.7 51 A 97 K O 16.5 −3.9 27.2 51 A 98 D N 14.8 −2.8 28.1 49 A 98 D CA 15.3 −1.5 27.9 49 A 98 D CB 14.6 −0.8 26.8 50 A 98 D CG 14.5 −1.6 25.6 51 A 98 D OD1 15.6 −2.1 25.0 52 A 98 D OD2 13.4 −1.9 25.1 53 A 98 D C 15.2 −0.6 29.2 48 A 98 D O 14.4 −0.9 30.1 50 A 99 V N 16.1 0.4 29.2 46 A 99 V CA 16.1 1.3 30.3 43 A 99 V CB 17.2 1.0 31.3 44 A 99 V CG1 17.1 2.0 32.5 43 A 99 V CG2 17.1 −0.4 31.8 42 A 99 V C 16.2 2.7 29.8 42 A 99 V O 17.1 3.0 28.9 42 A 100 Y N 15.3 3.6 30.2 40 A 100 Y CA 15.4 5.0 29.7 38 A 100 Y CB 14.1 5.5 29.1 38 A 100 Y CG 13.5 4.6 28.0 38 A 100 Y CD1 12.9 3.4 28.3 37 A 100 Y CE1 12.4 2.5 27.3 38 A 100 Y CD2 13.7 4.9 26.7 37 A 100 Y CE2 13.1 4.1 25.6 39 A 100 Y CZ 12.5 2.9 26.0 39 A 100 Y OH 12.0 2.2 25.0 42 A 100 Y C 15.8 5.9 30.8 38 A 100 Y O 15.1 6.1 31.8 39 A 101 I N 17.0 6.5 30.7 35 A 101 I CA 17.5 7.4 31.7 33 A 101 I CB 19.0 7.2 32.0 33 A 101 I CG2 19.5 8.1 33.0 32 A 101 I CG1 19.2 5.7 32.4 34 A 101 I CD1 20.7 5.3 32.5 34 A 101 I C 17.3 8.9 31.3 33 A 101 I O 17.8 9.3 30.3 33 A 102 V N 16.4 9.5 32.1 33 A 102 V CA 16.1 10.9 31.8 35 A 102 V CB 14.7 11.3 32.4 37 A 102 V CG1 14.4 12.7 32.0 39 A 102 V CG2 13.7 10.4 31.8 36 A 102 V C 17.2 11.8 32.6 34 A 102 V O 17.5 11.6 33.7 35 A 103 Q N 17.7 12.8 31.8 32 A 103 Q CA 18.7 13.7 32.4 31 A 103 Q CB 20.1 13.3 31.9 29 A 103 Q CG 20.5 12.0 32.4 27 A 103 Q CD 21.9 11.6 32.0 27 A 103 Q OE1 22.2 11.5 30.9 28 A 103 Q NE2 22.8 11.4 33.0 32 A 103 Q C 18.3 15.1 31.8 32 A 103 Q O 17.6 15.2 30.9 32 A 104 D N 19.0 16.2 32.4 32 A 104 D CA 18.7 17.5 31.9 32 A 104 D CB 19.4 18.6 32.8 34 A 104 D CG 18.8 18.7 34.2 36 A 104 D OD1 17.5 18.7 34.3 37 A 104 D OD2 19.6 18.7 35.1 37 A 104 D C 19.2 17.7 30.5 33 A 104 D O 20.3 17.1 30.1 33 A 105 L N 18.5 18.5 29.7 33 A 105 L CA 18.8 18.7 28.3 32 A 105 L CB 17.5 19.0 27.5 30 A 105 L CG 17.7 19.4 26.1 31 A 105 L CD1 18.5 18.2 25.4 29 A 105 L CD2 16.4 19.6 25.4 31 A 105 L C 19.7 20.0 28.3 33 A 105 L O 19.2 21.1 28.4 34 A 106 M N 21.0 19.8 28.0 33 A 106 M CA 21.9 20.9 27.9 33 A 106 M CB 23.3 20.5 28.2 33 A 106 M CG 23.5 20.0 29.7 32 A 106 M SD 23.2 21.4 30.9 29 A 106 M CE 24.8 22.1 31.2 29 A 106 M C 21.9 21.4 26.4 34 A 106 M O 21.5 20.7 25.5 36 A 107 E N 22.2 22.7 26.3 36 A 107 E CA 22.2 23.4 25.0 35 A 107 E CB 22.4 24.9 25.3 39 A 107 E CG 21.6 25.8 24.4 46 A 107 E CD 21.0 27.0 25.2 50 A 107 E OE1 21.6 27.4 26.2 46 A 107 E OE2 19.9 27.5 24.8 54 A 107 E C 23.2 22.9 24.0 35 A 107 E O 22.9 22.8 22.8 35 A 108 T N 24.4 22.6 24.4 32 A 108 T CA 25.5 22.1 23.5 27 A 108 T CB 26.0 23.3 22.7 25 A 108 T OG1 26.7 22.9 21.6 25 A 108 T CG2 26.9 24.2 23.6 24 A 108 T C 26.6 21.4 24.3 27 A 108 T O 26.4 21.0 25.5 24 A 109 D N 27.7 21.2 23.6 24 A 109 D CA 28.9 20.6 24.3 25 A 109 D CB 28.9 19.0 24.2 24 A 109 D CG 29.1 18.6 22.7 25 A 109 D OD1 30.2 19.0 22.2 24 A 109 D OD2 28.3 17.8 22.2 20 A 109 D C 30.2 21.2 23.8 26 A 109 D O 30.2 21.9 22.8 29 A 110 L N 31.3 21.0 24.5 25 A 110 L CA 32.5 21.6 24.2 23 A 110 L CB 33.6 21.2 25.2 21 A 110 L CG 34.9 22.0 25.0 18 A 110 L CD1 34.6 23.5 25.1 17 A 110 L CD2 35.9 21.7 26.2 17 A 110 L C 33.0 21.2 22.8 24 A 110 L O 33.6 22.0 22.0 27 A 111 Y N 32.8 19.9 22.4 21 A 111 Y CA 33.2 19.4 21.1 23 A 111 Y CB 32.7 18.0 20.9 25 A 111 Y CG 32.9 17.4 19.5 30 A 111 Y CD1 34.2 17.0 19.1 29 A 111 Y CE1 34.4 16.5 17.8 32 A 111 Y CD2 31.9 17.4 18.6 34 A 111 Y CE2 32.1 16.9 17.3 34 A 111 Y CZ 33.3 16.4 16.9 36 A 111 Y OH 33.5 15.9 15.6 39 A 111 Y C 32.6 20.4 20.0 24 A 111 Y O 33.4 21.0 19.3 23 A 112 K N 31.3 20.5 20.0 23 A 112 K CA 30.6 21.3 19.0 25 A 112 K CB 29.1 21.2 19.2 28 A 112 K CG 28.6 20.0 18.6 31 A 112 K CD 27.0 19.9 18.6 35 A 112 K CE 26.5 19.5 20.0 36 A 112 K NZ 25.1 19.2 19.9 40 A 112 K C 31.0 22.8 19.1 26 A 112 K O 31.2 23.5 18.1 26 A 113 L N 31.3 23.3 20.3 27 A 113 L CA 31.6 24.7 20.5 28 A 113 L CB 31.7 25.0 22.0 28 A 113 L CG 31.5 26.5 22.5 32 A 113 L CD1 31.8 26.6 23.9 31 A 113 L CD2 32.3 27.4 21.7 34 A 113 L C 33.0 25.0 19.9 30 A 113 L O 33.1 26.0 19.2 30 A 114 L N 34.0 24.1 20.2 30 A 114 L CA 35.3 24.3 19.6 29 A 114 L CB 36.3 23.3 20.3 27 A 114 L CG 36.7 23.6 21.8 23 A 114 L CD1 37.6 22.5 22.2 19 A 114 L CD2 37.4 25.0 21.8 20 A 114 L C 35.4 24.2 18.1 31 A 114 L O 36.3 24.6 17.5 32 A 115 K N 34.4 23.5 17.6 34 A 115 K CA 34.3 23.2 16.2 37 A 115 K CB 33.4 22.0 15.9 37 A 115 K CG 33.5 21.4 14.6 43 A 115 K CD 32.7 20.1 14.5 47 A 115 K CE 31.2 20.2 14.9 50 A 115 K NZ 30.5 21.2 14.1 52 A 115 K C 33.8 24.5 15.4 38 A 115 K O 33.8 24.5 14.2 37 A 116 T N 33.3 25.4 16.1 38 A 116 T CA 32.7 26.6 15.5 39 A 116 T CB 31.2 26.5 15.4 40 A 116 T OG1 30.7 26.5 16.8 42 A 116 T CG2 30.8 25.2 14.8 39 A 116 T C 33.0 28.0 16.2 40 A 116 T O 32.5 29.0 15.8 41 A 117 Q N 33.9 28.0 17.2 40 A 117 Q CA 34.2 29.2 17.9 41 A 117 Q CB 33.1 29.5 18.9 45 A 117 Q CG 33.4 30.6 19.9 52 A 117 Q CD 33.2 32.0 19.3 58 A 117 Q OE1 32.2 32.2 18.6 59 A 117 Q NE2 34.2 32.9 19.5 60 A 117 Q C 35.6 29.2 18.6 39 A 117 Q O 36.0 28.2 19.1 37 A 118 H N 36.3 30.3 18.5 38 A 118 H CA 37.6 30.4 19.2 38 A 118 H CB 38.5 31.3 18.3 39 A 118 H CG 39.9 31.5 19.0 43 A 118 H CD2 41.1 30.9 18.8 43 A 118 H ND1 40.1 32.4 20.0 45 A 118 H CE1 41.3 32.3 20.4 44 A 118 H NE2 42.0 31.5 19.7 45 A 118 H C 37.3 31.1 20.5 37 A 118 H O 36.9 32.2 20.6 41 A 119 L N 37.6 30.4 21.6 33 A 119 L CA 37.4 30.8 23.0 30 A 119 L CB 37.4 29.7 23.9 25 A 119 L CG 36.4 28.5 23.7 21 A 119 L CD1 36.7 27.4 24.7 17 A 119 L CD2 35.0 28.9 23.7 20 A 119 L C 38.4 31.9 23.4 31 A 119 L O 39.6 31.8 23.1 30 A 120 S N 37.9 32.8 24.2 32 A 120 S CA 38.7 33.9 24.8 31 A 120 S CB 37.9 35.1 25.2 31 A 120 S OG 37.0 34.8 26.2 33 A 120 S C 39.3 33.2 26.0 31 A 120 S O 38.9 32.2 26.5 30 A 121 N N 40.4 33.9 26.6 29 A 121 N CA 41.0 33.3 27.7 30 A 121 N CB 42.2 34.2 28.1 30 A 121 N CG 43.0 33.6 29.2 30 A 121 N OD1 43.3 34.2 30.2 36 A 121 N ND2 43.5 32.4 29.0 28 A 121 N C 40.1 33.2 28.9 30 A 121 N O 40.2 32.3 29.7 28 A 122 D N 39.1 34.2 29.0 29 A 122 D CA 38.2 34.2 30.1 32 A 122 D CB 37.3 35.4 30.1 34 A 122 D CG 38.1 36.7 30.4 38 A 122 D OD1 38.8 36.7 31.4 38 A 122 D OD2 37.9 37.7 29.7 42 A 122 D C 37.3 32.9 30.1 31 A 122 D O 37.1 32.3 31.2 30 A 123 H N 36.8 32.5 28.9 29 A 123 H CA 36.0 31.3 28.8 29 A 123 H CB 35.4 31.2 27.4 29 A 123 H CG 34.2 32.1 27.2 33 A 123 H CD2 32.9 31.8 27.1 35 A 123 H ND1 34.3 33.5 27.1 38 A 123 H CE1 33.1 34.0 26.9 37 A 123 H NE2 32.2 33.0 26.9 37 A 123 H C 36.8 30.1 29.2 26 A 123 H O 36.4 29.3 30.0 28 A 124 I N 37.9 29.9 28.5 23 A 124 I CA 38.8 28.8 28.8 21 A 124 I CB 40.1 29.0 28.1 19 A 124 I CG2 41.1 27.9 28.6 22 A 124 I CG1 40.0 28.9 26.6 18 A 124 I CD1 41.2 29.3 25.8 14 A 124 I C 39.0 28.6 30.3 20 A 124 I O 38.8 27.6 30.8 19 A 125 C N 39.5 29.7 30.9 20 A 125 C CA 39.7 29.7 32.3 22 A 125 C CB 40.2 31.1 32.8 23 A 125 C SG 40.6 31.2 34.5 25 A 125 C C 38.5 29.3 33.2 22 A 125 C O 38.7 28.5 34.1 21 A 126 Y N 37.4 29.8 32.8 20 A 126 Y CA 36.1 29.4 33.5 21 A 126 Y CB 35.0 30.4 33.2 22 A 126 Y CG 33.7 30.1 33.9 24 A 126 Y CD1 33.7 29.8 35.3 26 A 126 Y CE1 32.5 29.6 36.0 26 A 126 Y CD2 32.5 30.2 33.3 25 A 126 Y CE2 31.3 30.0 33.9 27 A 126 Y CZ 31.3 29.7 35.3 27 A 126 Y OH 30.2 29.4 36.0 32 A 126 Y C 35.7 28.0 33.2 20 A 126 Y O 35.2 27.3 34.1 18 A 127 F N 35.9 27.5 32.0 19 A 127 F CA 35.5 26.2 31.6 19 A 127 F CB 35.6 25.9 30.1 18 A 127 F CG 34.5 26.5 29.3 22 A 127 F CD1 33.2 26.6 29.9 17 A 127 F CD2 34.6 26.9 28.0 18 A 127 F CE1 32.1 27.1 29.2 19 A 127 F CE2 33.5 27.4 27.2 20 A 127 F CZ 32.3 27.5 27.8 21 A 127 F C 36.4 25.2 32.3 17 A 127 F O 36.0 24.1 32.8 15 A 128 L N 37.7 25.5 32.4 16 A 128 L CA 38.7 24.7 33.0 17 A 128 L CB 40.1 25.2 32.8 17 A 128 L CG 41.2 24.3 33.4 19 A 128 L CD1 41.2 23.0 32.5 21 A 128 L CD2 42.5 25.0 33.3 22 A 128 L C 38.4 24.5 34.5 18 A 128 L O 38.4 23.4 35.0 15 A 129 Y N 38.0 25.7 35.1 17 A 129 Y CA 37.7 25.6 36.5 17 A 129 Y CB 37.2 27.0 37.0 17 A 129 Y CG 36.7 27.0 38.4 16 A 129 Y CD1 37.7 26.6 39.4 17 A 129 Y CE1 37.3 26.5 40.8 19 A 129 Y CD2 35.4 27.2 38.8 16 A 129 Y CE2 35.0 27.1 40.2 15 A 129 Y CZ 36.0 26.8 41.1 17 A 129 Y OH 35.6 26.6 42.5 15 A 129 Y C 36.5 24.6 36.8 19 A 129 Y O 36.7 23.7 37.6 18 A 130 Q N 35.4 24.8 36.0 19 A 130 Q CA 34.3 23.9 36.2 19 A 130 Q CB 33.2 24.3 35.3 21 A 130 Q CG 32.7 25.8 35.6 19 A 130 Q CD 31.4 26.1 34.8 22 A 130 Q OE1 30.3 25.7 35.1 25 A 130 Q NE2 31.7 26.9 33.7 20 A 130 Q C 34.6 22.4 35.9 19 A 130 Q O 34.1 21.5 36.6 20 A 131 I N 35.5 22.1 35.0 18 A 131 I CA 35.9 20.8 34.7 18 A 131 I CB 36.8 20.6 33.5 16 A 131 I CG2 37.3 19.2 33.4 18 A 131 I CG1 36.1 21.1 32.2 18 A 131 I CD1 37.1 21.4 31.0 13 A 131 I C 36.6 20.2 35.9 15 A 131 I O 36.3 19.0 36.3 13 A 132 L N 37.5 20.9 36.5 14 A 132 L CA 38.3 20.5 37.6 12 A 132 L CB 39.6 21.3 37.8 9 A 132 L CG 40.6 21.1 36.7 12 A 132 L CD1 41.7 22.1 36.9 8 A 132 L CD2 41.1 19.7 36.6 10 A 132 L C 37.5 20.5 38.9 10 A 132 L O 37.8 19.7 39.9 15 A 133 R N 36.5 21.3 39.0 13 A 133 R CA 35.6 21.4 40.2 11 A 133 R CB 34.7 22.6 40.1 12 A 133 R CG 33.9 22.9 41.4 13 A 133 R CD 33.2 24.2 41.3 15 A 133 R NE 32.3 24.5 42.4 18 A 133 R CZ 30.9 24.4 42.3 21 A 133 R NH1 30.4 24.1 41.1 22 A 133 R NH2 30.1 24.6 43.3 16 A 133 R C 34.8 20.1 40.2 13 A 133 R O 34.7 19.4 41.2 12 A 134 G N 34.3 19.8 39.0 13 A 134 G CA 33.5 18.5 38.9 14 A 134 G C 34.4 17.3 39.1 16 A 134 G O 34.0 16.4 39.8 14 A 135 L N 35.6 17.4 38.6 15 A 135 L CA 36.6 16.2 38.8 16 A 135 L CB 37.8 16.4 37.8 15 A 135 L CG 38.8 15.2 37.8 17 A 135 L CD1 38.0 14.0 37.2 16 A 135 L CD2 40.0 15.5 36.9 9 A 135 L C 37.0 16.1 40.2 16 A 135 L O 37.4 15.0 40.6 15 A 136 K N 37.1 17.2 40.9 15 A 136 K CA 37.5 17.2 42.3 14 A 136 K CB 37.6 18.6 42.9 15 A 136 K CG 37.9 18.6 44.3 14 A 136 K CD 37.9 20.1 44.8 15 A 136 K CE 38.0 20.2 46.3 13 A 136 K NZ 38.0 21.6 46.7 14 A 136 K C 36.5 16.3 43.1 15 A 136 K O 36.9 15.5 43.8 13 A 137 Y N 35.2 16.6 42.8 17 A 137 Y CA 34.2 15.9 43.5 17 A 137 Y CB 32.8 16.5 43.1 17 A 137 Y CG 31.7 15.7 43.7 20 A 137 Y CD1 31.1 16.1 44.9 19 A 137 Y CE1 30.0 15.4 45.5 18 A 137 Y CD2 31.1 14.6 43.1 19 A 137 Y CE2 30.1 13.9 43.6 21 A 137 Y CZ 29.5 14.3 44.8 22 A 137 Y OH 28.4 13.6 45.3 27 A 137 Y C 34.2 14.4 43.1 19 A 137 Y O 34.2 13.5 44.0 17 A 138 I N 34.4 14.1 41.8 19 A 138 I CA 34.4 12.7 41.3 21 A 138 I CB 34.7 12.7 39.8 18 A 138 I CG2 34.8 11.2 39.3 22 A 138 I CG1 33.6 13.4 39.0 18 A 138 I CD1 33.9 13.5 37.5 15 A 138 I C 35.6 12.0 42.0 21 A 138 I O 35.3 10.9 42.6 23 A 139 H N 36.8 12.5 42.0 21 A 139 H CA 37.9 11.9 42.6 21 A 139 H CB 39.2 12.7 42.3 20 A 139 H CG 39.8 12.4 40.9 22 A 139 H CD2 39.3 11.6 39.9 23 A 139 H ND1 40.9 13.0 40.5 22 A 139 H CE1 41.2 12.6 39.2 20 A 139 H NE2 40.2 11.8 38.9 26 A 139 H C 37.8 11.7 44.1 19 A 139 H O 38.4 10.7 44.6 19 A 140 S N 37.1 12.6 44.8 19 A 140 S CA 36.9 12.5 46.2 15 A 140 S CB 36.2 13.7 46.8 15 A 140 S OG 34.9 13.8 46.3 14 A 140 S C 36.1 11.3 46.5 17 A 140 S O 36.2 10.7 47.6 18 A 141 A N 35.3 10.8 45.5 17 A 141 A CA 34.4 9.7 45.7 18 A 141 A CB 33.1 9.9 44.9 16 A 141 A C 35.1 8.4 45.3 20 A 141 A O 34.4 7.3 45.3 23 A 142 N N 36.4 8.4 45.0 20 A 142 N CA 37.1 7.3 44.5 20 A 142 N CB 37.0 6.1 45.5 23 A 142 N CG 37.7 6.4 46.9 27 A 142 N OD1 38.7 7.1 47.0 25 A 142 N ND2 37.0 5.9 47.9 26 A 142 N C 36.7 6.8 43.1 20 A 142 N O 37.0 5.6 42.7 16 A 143 V N 36.1 7.6 42.4 17 A 143 V CA 35.6 7.3 41.0 16 A 143 V CB 34.2 7.9 40.8 17 A 143 V CG1 33.9 7.7 39.3 17 A 143 V CG2 33.2 7.1 41.6 16 A 143 V C 36.6 7.9 40.0 19 A 143 V O 37.2 9.0 40.2 17 A 144 L N 36.9 7.1 39.0 21 A 144 L CA 37.7 7.5 37.9 20 A 144 L CB 38.8 6.5 37.4 19 A 144 L CG 39.7 5.7 38.3 19 A 144 L CD1 41.0 5.4 37.5 13 A 144 L CD2 40.1 6.4 39.6 18 A 144 L C 36.7 7.6 36.7 20 A 144 L O 36.0 6.7 36.5 21 A 145 H N 36.7 8.8 36.0 19 A 145 H CA 35.8 8.9 34.9 16 A 145 H CB 35.7 10.4 34.5 14 A 145 H CG 34.7 10.6 33.4 15 A 145 H CD2 33.4 11.2 33.5 13 A 145 H ND1 34.8 10.3 32.1 14 A 145 H CE1 33.8 10.6 31.4 17 A 145 H NE2 32.9 11.2 32.2 15 A 145 H C 36.2 8.0 33.8 19 A 145 H O 35.4 7.2 33.3 17 A 146 R N 37.4 8.2 33.3 20 A 146 R CA 38.0 7.4 32.2 18 A 146 R CB 37.7 6.0 32.4 22 A 146 R CG 38.3 5.3 33.6 19 A 146 R CD 37.5 4.1 33.8 19 A 146 R NE 38.3 2.9 34.0 17 A 146 R CZ 37.9 1.7 34.0 22 A 146 R NH1 36.5 1.5 33.9 12 A 146 R NH2 38.7 0.7 34.2 20 A 146 R C 37.7 7.8 30.8 18 A 146 R O 38.2 7.2 29.9 21 A 147 D N 36.7 8.7 30.6 17 A 147 D CA 36.4 9.0 29.2 17 A 147 D CB 35.2 8.2 28.7 15 A 147 D CG 35.1 8.1 27.2 19 A 147 D OD1 36.2 8.4 26.6 14 A 147 D OD2 34.1 7.8 26.7 16 A 147 D C 36.1 10.5 29.0 18 A 147 D O 35.3 10.9 28.3 18 A 148 L N 37.0 11.3 29.7 15 A 148 L CA 36.9 12.7 29.6 16 A 148 L CB 37.7 13.4 30.7 16 A 148 L CG 37.0 13.9 31.9 16 A 148 L CD1 35.7 13.3 32.2 15 A 148 L CD2 38.0 13.7 33.1 13 A 148 L C 37.4 13.2 28.2 19 A 148 L O 38.5 12.8 27.8 19 A 149 K N 36.5 14.0 27.5 19 A 149 K CA 36.8 14.5 26.2 20 A 149 K CB 36.7 13.4 25.1 18 A 149 K CG 35.5 12.6 25.1 18 A 149 K CD 35.5 11.5 24.0 17 A 149 K CE 34.3 10.6 23.9 14 A 149 K NZ 34.3 9.8 22.7 19 A 149 K C 35.8 15.6 25.9 21 A 149 K O 34.7 15.7 26.5 23 A 150 P N 36.1 16.5 25.0 19 A 150 P CD 37.3 16.5 24.1 16 A 150 P CA 35.2 17.6 24.6 20 A 150 P CB 35.8 18.2 23.4 19 A 150 P CG 37.3 18.0 23.6 19 A 150 P C 33.7 17.3 24.5 19 A 150 P O 32.9 18.1 25.0 20 A 151 S N 33.3 16.2 23.9 20 A 151 S CA 31.9 15.9 23.7 20 A 151 S CB 31.7 14.9 22.6 20 A 151 S OG 32.3 13.6 22.9 29 A 151 S C 31.2 15.4 25.0 19 A 151 S O 30.0 15.1 25.0 21 A 152 N N 32.0 15.2 26.1 20 A 152 N CA 31.4 14.8 27.3 18 A 152 N CB 32.2 13.6 27.9 20 A 152 N CG 31.9 12.3 27.3 20 A 152 N OD1 30.9 12.2 26.5 23 A 152 N ND2 32.7 11.3 27.5 18 A 152 N C 31.3 15.9 28.3 18 A 152 N O 31.2 15.7 29.5 20 A 153 L N 31.5 17.1 27.8 21 A 153 L CA 31.4 18.3 28.6 20 A 153 L CB 32.7 19.1 28.5 20 A 153 L CG 34.0 18.3 28.9 21 A 153 L CD1 35.2 19.2 28.8 21 A 153 L CD2 33.8 17.9 30.4 19 A 153 L C 30.3 19.1 28.0 20 A 153 L O 30.4 19.9 27.0 22 A 154 L N 29.1 19.0 28.7 20 A 154 L CA 27.9 19.7 28.2 20 A 154 L CB 26.7 19.0 28.8 19 A 154 L CG 26.8 17.5 28.5 19 A 154 L CD1 25.6 16.7 29.2 17 A 154 L CD2 26.8 17.2 27.0 18 A 154 L C 27.9 21.2 28.7 20 A 154 L O 28.4 21.5 29.8 19 A 155 L N 27.4 22.0 27.8 21 A 155 L CA 27.3 23.5 28.1 24 A 155 L CB 28.3 24.2 27.2 24 A 155 L CG 29.8 24.3 27.5 23 A 155 L CD1 30.3 23.2 28.4 25 A 155 L CD2 30.5 24.3 26.1 15 A 155 L C 25.9 24.0 27.8 25 A 155 L O 25.1 23.4 27.2 23 A 156 N N 25.7 25.3 28.2 28 A 156 N CA 24.5 26.0 27.9 28 A 156 N CB 23.5 25.9 29.0 28 A 156 N CG 23.9 26.5 30.3 31 A 156 N OD1 24.8 27.4 30.4 32 A 156 N ND2 23.3 26.1 31.4 27 A 156 N C 24.9 27.4 27.7 29 A 156 N O 26.1 27.8 27.9 29 A 157 T N 24.0 28.3 27.2 32 A 157 T CA 24.2 29.7 26.8 34 A 157 T CB 22.9 30.4 26.5 36 A 157 T OG1 22.3 29.8 25.4 42 A 157 T CG2 23.1 31.9 26.3 37 A 157 T C 25.0 30.5 27.8 32 A 157 T O 25.8 31.4 27.5 34 A 158 T N 24.7 30.3 29.1 28 A 158 T CA 25.4 31.0 30.2 27 A 158 T CB 24.4 31.2 31.4 26 A 158 T OG1 23.8 29.9 31.7 30 A 158 T CG2 23.4 32.2 31.1 28 A 158 T C 26.7 30.4 30.7 25 A 158 T O 27.2 30.8 31.8 21 A 159 C N 27.3 29.5 29.9 26 A 159 C CA 28.6 28.9 30.3 26 A 159 C CB 29.6 30.0 30.6 27 A 159 C SG 30.0 31.1 29.2 29 A 159 C C 28.6 27.9 31.4 26 A 159 C O 29.7 27.6 31.9 28 A 160 D N 27.4 27.4 31.7 26 A 160 D CA 27.4 26.3 32.8 27 A 160 D CB 26.0 26.0 33.2 30 A 160 D CG 25.4 27.1 33.9 31 A 160 D OD1 25.9 27.5 34.9 31 A 160 D OD2 24.3 27.6 33.5 31 A 160 D C 28.0 25.1 32.1 25 A 160 D O 27.7 24.9 30.9 26 A 161 L N 28.8 24.3 32.8 22 A 161 L CA 29.4 23.1 32.2 19 A 161 L CB 30.9 23.3 32.0 17 A 161 L CG 31.7 22.2 31.5 17 A 161 L CD1 33.1 22.7 30.9 16 A 161 L CD2 31.9 21.1 32.6 12 A 161 L C 29.1 21.9 33.1 17 A 161 L O 29.1 22.1 34.3 14 A 162 K N 28.9 20.8 32.5 18 A 162 K CA 28.6 19.6 33.2 20 A 162 K CB 27.1 19.3 33.3 20 A 162 K CG 26.2 20.1 34.2 19 A 162 K CD 25.2 19.3 34.8 21 A 162 K CE 24.3 20.0 35.9 20 A 162 K NZ 23.4 20.9 35.2 20 A 162 K C 29.3 18.4 32.6 19 A 162 K O 29.2 18.2 31.4 19 A 163 I N 29.9 17.6 33.4 20 A 163 I CA 30.6 16.4 33.0 20 A 163 I CB 31.7 15.9 34.0 18 A 163 I CG2 32.2 14.6 33.6 14 A 163 I CG1 32.8 17.0 34.1 17 A 163 I CD1 33.8 16.7 35.2 17 A 163 I C 29.5 15.3 32.9 21 A 163 I O 28.8 15.0 33.9 22 A 164 C N 29.4 14.6 31.8 22 A 164 C CA 28.4 13.6 31.6 21 A 164 C CB 27.3 14.0 30.6 19 A 164 C SG 27.9 14.1 28.9 23 A 164 C C 29.1 12.3 31.1 19 A 164 C O 30.3 12.3 31.0 17 A 165 D N 28.3 11.3 30.8 22 A 165 D CA 28.8 10.0 30.2 24 A 165 D CB 29.4 10.3 28.8 27 A 165 D CG 29.6 9.0 28.0 32 A 165 D OD1 30.0 9.0 26.9 33 A 165 D OD2 29.2 7.9 28.6 32 A 165 D C 29.8 9.3 31.1 25 A 165 D O 31.0 9.3 30.8 26 A 166 F N 29.2 8.7 32.2 26 A 166 F CA 30.0 7.9 33.1 24 A 166 F CB 29.5 8.1 34.5 22 A 166 F CG 29.9 9.4 35.1 21 A 166 F CD1 29.4 10.6 34.6 19 A 166 F CD2 30.8 9.4 36.2 17 A 166 F CE1 29.8 11.8 35.2 17 A 166 F CE2 31.2 10.6 36.8 18 A 166 F CZ 30.7 11.8 36.3 19 A 166 F C 29.9 6.4 32.7 25 A 166 F O 30.0 5.5 33.6 24 A 167 G N 29.7 6.1 31.5 26 A 167 G CA 29.6 4.7 31.0 28 A 167 G C 30.9 3.9 31.3 28 A 167 G O 30.9 2.7 31.5 31 A 168 L N 32.0 4.6 31.2 27 A 168 L CA 33.3 4.0 31.5 27 A 168 L CB 34.3 4.4 30.4 31 A 168 L CG 35.6 3.6 30.1 38 A 168 L CD1 35.2 2.2 29.7 38 A 168 L CD2 36.4 4.3 29.0 39 A 168 L C 33.8 4.2 32.9 25 A 168 L O 34.9 3.7 33.3 24 A 169 A N 33.1 5.0 33.6 24 A 169 A CA 33.5 5.3 35.0 24 A 169 A CB 32.6 6.4 35.6 22 A 169 A C 33.6 4.1 35.9 24 A 169 A O 32.9 3.1 35.6 21 A 170 R N 34.4 4.1 36.9 24 A 170 R CA 34.6 3.0 37.8 25 A 170 R CB 35.6 2.0 37.3 28 A 170 R CG 36.3 1.1 38.3 32 A 170 R CD 37.6 0.7 37.8 32 A 170 R NE 37.7 −0.8 37.6 34 A 170 R CZ 37.9 −1.6 38.6 32 A 170 R NH1 37.9 −1.2 39.9 33 A 170 R NH2 38.0 −2.9 38.4 36 A 170 R C 35.1 3.5 39.2 26 A 170 R O 35.6 4.6 39.3 28 A 171 V N 34.9 2.6 40.2 26 A 171 V CA 35.3 2.9 41.6 25 A 171 V CB 34.3 2.4 42.6 23 A 171 V CG1 34.9 2.5 44.0 24 A 171 V CG2 33.0 3.2 42.5 20 A 171 V C 36.6 2.2 41.8 24 A 171 V O 36.8 1.0 41.4 20 A 172 A N 37.6 2.8 42.5 24 A 172 A CA 38.9 2.3 42.8 26 A 172 A CB 39.9 2.7 41.8 26 A 172 A C 39.3 2.7 44.2 28 A 172 A O 39.9 3.8 44.3 30 A 173 D N 38.9 2.0 45.2 28 A 173 D CA 39.1 2.3 46.6 29 A 173 D CB 38.5 1.2 47.5 31 A 173 D CG 38.3 1.6 48.9 31 A 173 D OD1 39.2 2.3 49.5 28 A 173 D OD2 37.3 1.2 49.5 32 A 173 D C 40.6 2.3 46.9 32 A 173 D O 41.3 1.3 46.7 33 A 174 P N 41.2 3.5 47.3 35 A 174 P CD 40.4 4.6 47.8 35 A 174 P CA 42.6 3.6 47.6 38 A 174 P CB 42.7 5.1 48.1 37 A 174 P CG 41.4 5.7 47.7 38 A 174 P C 43.1 2.6 48.6 40 A 174 P O 44.3 2.3 48.7 42 A 175 D N 42.2 2.1 49.5 42 A 175 D CA 42.7 1.2 50.6 44 A 175 D CB 41.6 1.0 51.6 43 A 175 D CG 41.3 2.3 52.4 45 A 175 D OD1 42.3 3.1 52.6 44 A 175 D OD2 40.2 2.5 53.0 44 A 175 D C 43.0 −0.2 50.0 46 A 175 D O 43.5 −1.0 50.7 46 A 176 H N 42.8 −0.4 48.7 45 A 176 H CA 43.1 −1.6 48.1 47 A 176 H CB 41.9 −2.3 47.6 47 A 176 H CG 41.1 −3.0 48.7 49 A 176 H CD2 40.4 −2.4 49.7 51 A 176 H ND1 40.9 −4.3 48.8 50 A 176 H CE1 40.2 −4.6 49.9 51 A 176 H NE2 39.8 −3.5 50.4 52 A 176 H C 44.1 −1.4 46.9 47 A 176 H O 43.8 −0.6 46.0 48 A 177 D N 45.2 −2.1 46.9 47 A 177 D CA 46.1 −2.1 45.8 46 A 177 D CB 47.4 −2.9 46.1 49 A 177 D CG 48.2 −3.2 44.8 52 A 177 D OD1 48.7 −2.2 44.2 54 A 177 D OD2 48.4 −4.4 44.5 54 A 177 D C 45.4 −2.6 44.5 45 A 177 D O 45.0 −3.8 44.5 45 A 178 H N 45.3 −1.7 43.5 42 A 178 H CA 44.6 −2.1 42.3 39 A 178 H CB 43.7 −1.0 41.8 38 A 178 H CG 42.3 −1.0 42.5 36 A 178 H CD2 41.1 −1.5 42.0 33 A 178 H ND1 42.1 −0.5 43.7 36 A 178 H CE1 40.9 −0.7 44.1 36 A 178 H NE2 40.2 −1.3 43.1 34 A 178 H C 45.5 −2.6 41.2 37 A 178 H O 45.1 −2.8 40.1 38 A 179 T N 46.8 −2.7 41.5 36 A 179 T CA 47.8 −3.1 40.5 37 A 179 T CB 49.2 −3.4 41.1 37 A 179 T OG1 49.6 −2.2 41.9 39 A 179 T CG2 50.2 −3.7 40.0 36 A 179 T C 47.3 −4.4 39.8 36 A 179 T O 47.0 −5.4 40.5 38 A 180 G N 47.2 −4.4 38.5 36 A 180 G CA 46.7 −5.5 37.7 34 A 180 G C 45.2 −5.8 37.7 36 A 180 G O 44.8 −6.8 37.1 38 A 181 F N 44.4 −4.9 38.2 36 A 181 F CA 43.0 −5.1 38.2 38 A 181 F CB 42.4 −5.0 39.7 41 A 181 F CG 43.0 −6.0 40.6 44 A 181 F CD1 43.0 −7.4 40.2 46 A 181 F CD2 43.5 −5.7 41.9 44 A 181 F CE1 43.5 −8.3 41.1 47 A 181 F CE2 44.0 −6.6 42.7 45 A 181 F CZ 44.0 −7.9 42.4 48 A 181 F C 42.1 −4.1 37.4 36 A 181 F O 40.9 −4.4 37.2 37 A 182 L N 42.7 −3.1 36.8 34 A 182 L CA 42.0 −2.2 36.0 33 A 182 L CB 42.6 −0.8 36.1 34 A 182 L CG 42.6 −0.2 37.5 34 A 182 L CD1 43.1 1.2 37.5 34 A 182 L CD2 41.3 −0.3 38.2 33 A 182 L C 41.7 −2.6 34.6 32 A 182 L O 42.6 −3.2 33.9 34 A 183 T N 40.5 −2.3 34.1 32 A 183 T CA 40.1 −2.6 32.7 28 A 183 T CB 38.7 −2.1 32.5 30 A 183 T OG1 37.8 −2.5 33.6 21 A 183 T CG2 38.2 −2.6 31.2 22 A 183 T C 41.2 −1.9 31.8 30 A 183 T O 41.5 −0.8 31.9 28 A 184 E N 41.6 −2.7 30.7 30 A 184 E CA 42.7 −2.3 29.8 33 A 184 E CB 43.3 −3.5 29.2 33 A 184 E CG 44.7 −3.3 28.8 38 A 184 E CD 45.4 −4.6 28.3 41 A 184 E OE1 45.2 −5.7 28.8 41 A 184 E OE2 46.0 −4.5 27.2 44 A 184 E C 42.5 −1.2 28.7 33 A 184 E O 43.2 −0.1 28.8 37 A 185 Y N 41.7 −1.4 27.7 30 A 185 Y CA 41.5 −0.4 26.6 30 A 185 Y CB 41.1 −1.2 25.3 28 A 185 Y CG 41.0 −0.4 24.0 25 A 185 Y CD1 42.2 0.0 23.3 25 A 185 Y CE1 42.2 0.6 22.1 22 A 185 Y CD2 39.8 −0.2 23.3 24 A 185 Y CE2 39.8 0.5 22.0 23 A 185 Y CZ 41.0 0.9 21.4 23 A 185 Y OH 40.9 1.6 20.2 21 A 185 Y C 40.5 0.7 27.0 29 A 185 Y O 39.4 0.7 26.4 32 A 186 V N 40.9 1.6 27.9 30 A 186 V CA 40.0 2.7 28.3 27 A 186 V CB 40.0 2.8 29.8 29 A 186 V CG1 39.5 1.4 30.4 30 A 186 V CG2 41.4 3.1 30.4 29 A 186 V C 40.4 4.1 27.8 26 A 186 V O 41.4 4.3 27.2 18 A 187 A N 39.4 5.0 27.9 25 A 187 A CA 39.5 6.4 27.4 24 A 187 A CB 40.8 7.0 28.0 23 A 187 A C 39.5 6.4 25.9 24 A 187 A O 39.9 5.4 25.2 25 A 188 T N 39.1 7.6 25.3 22 A 188 T CA 39.1 7.7 23.9 19 A 188 T CB 38.1 8.9 23.5 20 A 188 T OG1 36.8 8.5 23.9 21 A 188 T CG2 38.2 9.2 22.0 17 A 188 T C 40.6 8.0 23.5 20 A 188 T O 41.2 8.8 24.0 18 A 189 R N 41.0 7.3 22.4 20 A 189 R CA 42.4 7.4 22.0 20 A 189 R CB 42.5 6.9 20.5 21 A 189 R CG 44.0 6.6 20.2 22 A 189 R CD 44.2 6.4 18.7 24 A 189 R NE 43.3 5.5 18.1 23 A 189 R CZ 42.6 5.6 17.0 25 A 189 R NH1 42.9 6.7 16.2 19 A 189 R NH2 41.8 4.7 16.5 21 A 189 R C 43.1 8.7 22.1 20 A 189 R O 44.1 8.8 22.8 19 A 190 W N 42.6 9.8 21.5 18 A 190 W CA 43.3 11.1 21.6 19 A 190 W CB 42.6 12.1 20.8 17 A 190 W CG 42.4 11.8 19.3 20 A 190 W CD2 41.6 12.5 18.4 18 A 190 W CE2 41.8 11.9 17.1 18 A 190 W CE3 40.7 13.6 18.5 22 A 190 W CD1 43.1 10.9 18.6 19 A 190 W NE1 42.7 10.9 17.3 18 A 190 W CZ2 41.1 12.4 15.9 16 A 190 W CZ3 40.0 14.0 17.3 21 A 190 W CH2 40.3 13.4 16.1 21 A 190 W C 43.5 11.6 23.0 17 A 190 W O 44.4 12.3 23.2 20 A 191 Y N 42.7 11.1 23.9 17 A 191 Y CA 42.7 11.6 25.3 16 A 191 Y CB 41.3 12.0 25.7 14 A 191 Y CG 40.7 13.0 24.8 18 A 191 Y CD1 40.0 12.6 23.6 19 A 191 Y CE1 39.6 13.5 22.6 18 A 191 Y CD2 41.0 14.4 24.9 18 A 191 Y CE2 40.6 15.3 23.9 14 A 191 Y CZ 39.9 14.9 22.8 19 A 191 Y OH 39.6 15.7 21.8 18 A 191 Y C 43.3 10.5 26.3 15 A 191 Y O 43.2 10.6 27.5 15 A 192 R N 43.9 9.5 25.7 15 A 192 R CA 44.5 8.4 26.4 14 A 192 R CB 44.6 7.2 25.5 18 A 192 R CG 44.7 5.8 26.2 20 A 192 R CD 43.6 4.9 25.6 22 A 192 R NE 44.0 4.4 24.3 26 A 192 R CZ 43.1 3.9 23.4 26 A 192 R NH1 41.8 3.8 23.6 21 A 192 R NH2 43.6 3.5 22.2 23 A 192 R C 45.9 8.7 27.0 13 A 192 R O 46.8 9.1 26.3 17 A 193 A N 46.0 8.6 28.3 12 A 193 A CA 47.3 8.9 29.0 12 A 193 A CB 47.1 8.9 30.5 14 A 193 A C 48.3 7.8 28.6 15 A 193 A O 48.0 6.7 28.3 11 A 194 P N 49.6 8.2 28.6 16 A 194 P CD 50.2 9.5 29.2 12 A 194 P CA 50.6 7.3 28.3 16 A 194 P CB 51.9 8.1 28.5 15 A 194 P CG 51.5 9.5 28.5 15 A 194 P C 50.6 6.0 29.1 18 A 194 P O 50.7 4.9 28.5 18 A 195 E N 50.4 6.1 30.4 17 A 195 E CA 50.4 4.9 31.2 18 A 195 E CB 50.3 5.3 32.7 15 A 195 E CG 49.0 5.9 33.2 13 A 195 E CD 49.1 7.4 33.2 17 A 195 E OE1 49.9 8.0 32.5 20 A 195 E OE2 48.2 8.0 33.9 19 A 195 E C 49.3 3.9 30.9 19 A 195 E O 49.5 2.7 31.2 21 A 196 I N 48.2 4.3 30.2 20 A 196 I CA 47.2 3.3 29.9 22 A 196 I CB 46.0 4.0 29.3 24 A 196 I CG2 45.1 3.0 28.5 23 A 196 I CG1 45.2 4.7 30.4 23 A 196 I CD1 44.1 5.6 29.9 23 A 196 I C 47.8 2.3 28.9 23 A 196 I O 47.4 1.2 28.8 24 A 197 M N 48.8 2.8 28.1 25 A 197 M CA 49.5 2.0 27.1 22 A 197 M CB 50.0 2.8 25.9 23 A 197 M CG 49.1 3.1 24.8 28 A 197 M SD 48.1 4.6 25.0 32 A 197 M CE 49.3 5.8 24.5 30 A 197 M C 50.8 1.3 27.7 23 A 197 M O 51.1 0.2 27.3 21 A 198 L N 51.4 1.9 28.7 24 A 198 L CA 52.6 1.4 29.3 25 A 198 L CB 53.7 2.5 29.5 27 A 198 L CG 54.4 3.2 28.3 28 A 198 L CD1 54.5 2.3 27.1 24 A 198 L CD2 53.7 4.5 27.9 27 A 190 L C 52.5 0.6 30.6 24 A 198 L O 53.4 −0.1 31.0 25 A 199 N N 51.3 0.8 31.2 24 A 199 N CA 51.1 0.1 32.5 24 A 199 N CB 51.4 1.0 33.7 23 A 199 N CG 51.3 0.3 35.0 25 A 199 N OD1 51.3 1.0 36.1 25 A 199 N ND2 51.3 −1.0 35.0 23 A 199 N C 49.6 −0.3 32.4 26 A 199 N O 48.8 −0.1 33.4 27 A 200 S N 49.2 −0.8 31.3 29 A 200 S CA 47.8 −1.2 30.9 31 A 200 S CB 47.9 −2.3 29.9 32 A 200 S OG 48.5 −3.5 30.4 34 A 200 S C 46.9 −1.6 32.0 30 A 200 S O 45.7 −1.2 31.9 30 A 201 K N 47.3 −2.2 33.1 27 A 201 K CA 46.4 −2.6 34.1 28 A 201 K CB 46.2 −4.1 34.2 28 A 201 K CG 45.9 −4.8 32.8 30 A 201 K CD 45.1 −6.1 33.0 34 A 201 K CE 43.7 −5.8 33.6 37 A 201 K NZ 42.9 −6.9 33.9 39 A 201 K C 46.7 −2.0 35.5 26 A 201 K O 46.0 −2.4 36.5 25 A 202 G N 47.6 −1.1 35.6 23 A 202 G CA 47.9 −0.5 36.8 23 A 202 G C 47.9 1.0 36.9 25 A 202 G O 48.5 1.6 37.7 24 A 203 Y N 47.1 1.6 36.0 26 A 203 Y CA 47.0 3.1 35.9 24 A 203 Y CB 46.4 3.6 34.6 22 A 203 Y CG 45.1 3.0 34.3 20 A 203 Y CD1 43.9 3.5 34.9 18 A 203 Y CE1 42.7 3.0 34.6 13 A 203 Y CD2 45.0 1.9 33.4 17 A 203 Y CE2 43.7 1.3 33.1 12 A 203 Y CZ 42.6 1.9 33.7 14 A 203 Y OH 41.3 1.3 33.5 15 A 203 Y C 46.1 3.5 37.1 26 A 203 Y O 45.5 2.6 37.8 26 A 204 T N 46.0 4.8 37.3 25 A 204 T CA 45.2 5.3 38.4 20 A 204 T CB 46.1 5.9 39.6 22 A 204 T OG1 46.7 7.1 39.1 21 A 204 T CG2 47.1 4.9 40.0 21 A 204 T C 44.3 6.5 37.9 21 A 204 T O 44.2 6.7 36.7 20 A 205 K N 43.7 7.1 38.9 21 A 205 K CA 42.8 8.3 38.6 21 A 205 K CB 42.3 8.8 40.0 26 A 205 K CG 43.4 9.5 40.8 28 A 205 K CD 43.1 9.6 42.3 33 A 205 K CE 41.8 10.2 42.6 35 A 205 K NZ 41.4 10.0 44.0 37 A 205 K C 43.5 9.4 37.9 20 A 205 K O 42.8 10.2 37.2 20 A 206 S N 44.8 9.5 37.9 20 A 206 S CA 45.5 10.6 37.2 20 A 206 S CB 47.0 10.8 37.6 23 A 206 S OG 47.8 9.8 37.0 27 A 206 S C 45.3 10.6 35.7 19 A 206 S O 45.7 11.6 35.0 21 A 207 I N 44.8 9.5 35.1 16 A 207 I CA 44.6 9.5 33.7 17 A 207 I CB 44.2 8.1 33.1 16 A 207 I CG2 45.1 7.0 33.7 14 A 207 I CG1 42.7 7.7 33.6 19 A 207 I CD1 42.2 6.4 33.1 18 A 207 I C 43.5 10.5 33.3 17 A 207 I O 43.4 11.0 32.2 18 A 208 D N 42.7 10.8 34.3 17 A 208 D CA 41.6 11.8 34.1 15 A 208 D CB 40.6 11.8 35.2 16 A 208 D CG 39.6 10.6 35.2 15 A 208 D OD1 39.3 10.2 34.1 12 A 208 D OD2 39.3 10.1 36.3 19 A 208 D C 42.2 13.2 34.0 16 A 208 D O 41.7 14.0 33.2 17 A 209 I N 43.3 13.4 34.8 14 A 209 I CA 44.0 14.7 34.8 15 A 209 I CB 45.0 14.8 35.9 15 A 209 I CG2 45.9 16.1 35.7 16 A 209 I CG1 44.4 14.8 37.3 17 A 209 I CD1 43.6 16.1 37.5 19 A 209 I C 44.7 14.9 33.4 16 A 209 I O 44.7 16.0 32.8 17 A 210 W N 45.2 13.8 32.9 16 A 210 W CA 45.9 13.8 31.6 16 A 210 W CB 46.5 12.4 31.2 16 A 210 W CG 47.0 12.4 29.8 15 A 210 W CD2 48.4 12.7 29.5 12 A 210 W CE2 48.5 12.6 28.1 13 A 210 W CE3 49.5 13.0 30.2 14 A 210 W CD1 46.4 12.2 28.7 15 A 210 W NE1 47.2 12.3 27.6 13 A 210 W CZ2 49.7 12.8 27.4 15 A 210 W CZ3 50.7 13.2 29.6 14 A 210 W CH2 50.8 13.1 28.2 15 A 210 W C 44.9 14.2 30.5 16 A 210 W O 45.2 15.0 29.6 14 A 211 S N 43.7 13.7 30.6 17 A 211 S CA 42.6 14.0 29.7 17 A 211 S CB 41.4 13.2 30.0 16 A 211 S OG 41.6 11.8 29.6 12 A 211 S C 42.3 15.5 29.7 16 A 211 S O 42.1 16.1 28.7 18 A 212 V N 42.1 16.0 30.9 15 A 212 V CA 41.8 17.4 31.1 16 A 212 V CB 41.6 17.8 32.5 17 A 212 V CG1 41.4 19.4 32.6 17 A 212 V CG2 40.5 17.1 33.2 15 A 212 V C 42.9 18.2 30.4 19 A 212 V O 42.6 19.3 29.8 18 A 213 G N 44.1 17.7 30.5 20 A 213 G CA 45.2 18.3 29.9 19 A 213 G C 45.0 18.4 28.4 19 A 213 G O 45.2 19.5 27.8 23 A 214 C N 44.6 17.3 27.8 17 A 214 C CA 44.4 17.3 26.3 17 A 214 C CB 44.0 15.9 25.8 16 A 214 C SG 45.2 14.7 26.1 17 A 214 C C 43.2 18.3 26.0 17 A 214 C O 43.3 19.0 25.0 18 A 215 I N 42.2 18.4 26.9 20 A 215 I CA 41.1 19.3 26.7 18 A 215 I CB 40.0 18.9 27.6 15 A 215 I CG2 38.9 20.0 27.6 11 A 215 I CG1 39.4 17.6 27.3 13 A 215 I CD1 38.5 17.0 28.4 13 A 215 I C 41.5 20.7 26.8 20 A 215 I O 41.0 21.6 26.0 22 A 216 L N 42.4 21.1 27.7 19 A 216 L CA 42.8 22.4 27.8 19 A 216 L CB 43.8 22.6 29.0 19 A 216 L CG 44.0 23.9 29.7 19 A 216 L CD1 45.5 24.0 30.1 18 A 216 L CD2 43.6 25.1 28.9 13 A 216 L C 43.5 22.8 26.5 21 A 216 L O 43.2 23.8 25.9 23 A 217 A N 44.4 22.0 26.0 21 A 217 A CA 45.2 22.3 24.8 21 A 217 A CB 46.1 21.1 24.5 22 A 217 A C 44.2 22.5 23.6 23 A 217 A O 44.4 23.3 22.8 22 A 218 E N 43.1 21.8 23.6 21 A 218 E CA 42.1 21.9 22.5 22 A 218 E CB 41.1 20.8 22.5 21 A 218 E CG 40.9 20.2 21.1 24 A 218 E CD 40.2 18.9 21.1 23 A 218 E OE1 40.7 17.9 21.6 21 A 218 E OE2 39.1 18.8 20.4 25 A 218 E C 41.4 23.3 22.7 22 A 218 E O 41.1 23.9 21.6 24 A 219 M N 41.1 23.7 23.9 22 A 219 M CA 40.4 25.0 24.1 22 A 219 M CB 40.0 25.2 25.6 20 A 219 M CG 38.9 24.2 26.0 22 A 219 M SD 38.1 24.7 27.6 18 A 219 M CE 39.2 24.0 28.8 20 A 219 M C 41.3 26.1 23.7 20 A 219 M O 40.9 27.2 23.3 21 A 220 L N 42.6 25.9 23.8 22 A 220 L CA 43.6 26.9 23.4 22 A 220 L CB 44.9 26.6 24.1 19 A 220 L CG 45.0 26.8 25.7 16 A 220 L CD1 46.3 26.0 26.2 13 A 220 L CD2 45.1 28.2 26.1 16 A 220 L C 43.9 27.1 21.9 22 A 220 L O 44.3 28.1 21.5 23 A 221 S N 43.6 26.0 21.2 21 A 221 S CA 43.9 26.0 19.8 22 A 221 S CB 45.2 25.3 19.5 26 A 221 S OG 45.0 23.9 19.7 29 A 221 S C 42.8 25.4 18.8 23 A 221 S O 43.0 25.5 17.6 25 A 222 N N 41.8 24.9 19.4 21 A 222 N CA 40.7 24.3 18.6 23 A 222 N CB 40.1 25.4 17.6 21 A 222 N CG 39.4 26.5 18.4 22 A 222 N OD1 40.1 27.4 18.9 20 A 222 N ND2 38.1 26.4 18.5 23 A 222 N C 41.2 23.1 17.8 22 A 222 N O 40.7 22.9 16.7 22 A 223 R N 42.2 22.4 18.3 24 A 223 R CA 42.7 21.3 17.5 25 A 223 R CB 44.0 21.8 16.7 31 A 223 R CG 44.2 21.0 15.5 39 A 223 R CD 45.7 21.3 15.0 43 A 223 R NE 46.6 20.5 15.8 49 A 223 R CZ 46.8 19.1 15.7 50 A 223 R NH1 46.0 18.5 14.8 51 A 223 R NH2 47.7 18.5 16.4 45 A 223 R C 43.2 20.2 18.5 23 A 223 R O 43.8 20.6 19.6 22 A 224 P N 42.9 18.9 18.2 21 A 224 P CD 42.1 18.3 17.2 19 A 224 P CA 43.4 18.0 19.2 16 A 224 P CB 42.8 16.6 18.7 13 A 224 P CG 42.6 16.9 17.2 22 A 224 P C 44.9 18.0 19.2 14 A 224 P O 45.5 18.1 18.1 14 A 225 I N 45.6 17.9 20.3 12 A 225 I CA 47.0 18.0 20.5 14 A 225 I CB 47.4 18.5 21.9 17 A 225 I CG2 46.9 17.5 23.0 15 A 225 I CG1 48.9 18.7 22.1 19 A 225 I CD1 49.4 19.9 21.2 24 A 225 I C 47.7 16.6 20.1 16 A 225 I O 48.8 16.7 19.6 15 A 226 F N 47.1 15.5 20.4 16 A 226 F CA 47.7 14.2 20.1 11 A 226 F CB 47.9 13.4 21.4 13 A 226 F CG 48.8 14.2 22.4 13 A 226 F CD1 50.0 14.8 22.0 15 A 226 F CD2 48.3 14.3 23.7 12 A 226 F CE1 50.7 15.5 22.9 14 A 226 F CE2 49.1 15.0 24.6 14 A 226 F CZ 50.3 15.6 24.3 10 A 226 F C 46.7 13.4 19.2 14 A 226 F O 46.2 12.3 19.7 13 A 227 P N 46.5 13.7 18.0 14 A 227 P CD 47.1 14.9 17.2 13 A 227 P CA 45.6 13.0 17.1 16 A 227 P CB 45.3 14.0 16.0 13 A 227 P CG 46.6 14.7 15.8 13 A 227 P C 46.1 11.6 16.6 18 A 227 P O 46.3 11.4 15.4 20 A 228 G N 46.3 10.7 17.5 17 A 228 G CA 46.8 9.4 17.1 18 A 228 G C 45.9 8.7 16.1 19 A 228 G O 44.6 8.9 16.3 19 A 229 K N 46.4 7.9 15.2 18 A 229 K CA 45.6 7.2 14.2 22 A 229 K CB 46.2 7.3 12.8 23 A 229 K CG 46.4 8.8 12.4 29 A 229 K CD 47.3 8.9 11.2 36 A 229 K CE 47.3 10.3 10.6 36 A 229 K NZ 48.2 10.4 9.5 37 A 229 K C 45.2 5.8 14.6 21 A 229 K O 44.3 5.2 14.1 24 A 230 H N 46.1 5.1 15.4 21 A 230 H CA 45.9 3.8 15.8 20 A 230 H CB 46.7 2.8 14.9 21 A 230 H CG 46.3 2.9 13.4 25 A 230 H CD2 46.9 3.4 12.4 24 A 230 H ND1 45.1 2.4 13.0 26 A 230 H CE1 45.0 2.7 11.7 26 A 230 H NE2 46.1 3.3 11.3 24 A 230 H C 46.4 3.7 17.2 18 A 230 H O 46.9 4.7 17.7 20 A 231 Y N 46.3 2.5 17.8 19 A 231 Y CA 46.7 2.3 19.2 18 A 231 Y CB 46.6 0.9 19.6 16 A 231 Y CG 46.8 0.6 21.0 21 A 231 Y CD1 45.9 1.1 22.0 18 A 231 Y CE1 46.0 0.8 23.3 22 A 231 Y CD2 47.8 −0.2 21.5 23 A 231 Y CE2 48.0 −0.5 22.8 22 A 231 Y CZ 47.1 0.0 23.7 21 A 231 Y OH 47.3 −0.3 25.1 23 A 231 Y C 48.1 2.8 19.6 18 A 231 Y O 48.3 3.7 20.4 14 A 232 L N 49.1 2.3 19.0 17 A 232 L CA 50.5 2.7 19.3 19 A 232 L CB 51.5 1.6 18.7 20 A 232 L CG 51.4 0.2 19.3 22 A 232 L CD1 52.5 −0.6 18.7 23 A 232 L CD2 51.5 0.2 20.8 21 A 232 L C 50.8 4.0 18.7 21 A 232 L O 51.6 4.8 19.3 19 A 233 D N 50.2 4.4 17.6 22 A 233 D CA 50.5 5.7 17.0 22 A 233 D CB 49.7 5.9 15.7 23 A 233 D CG 50.1 7.1 14.9 26 A 233 D OD1 51.3 7.3 14.6 26 A 233 D OD2 49.2 8.0 14.6 28 A 233 D C 50.2 6.8 17.9 21 A 233 D O 50.7 7.9 17.9 22 A 234 Q N 49.2 6.6 18.9 20 A 234 Q CA 48.8 7.6 19.9 20 A 234 Q CB 47.7 7.0 20.8 21 A 234 Q CG 47.2 8.0 21.8 22 A 234 Q CD 46.7 9.2 21.2 22 A 234 Q OE1 45.9 9.2 20.2 23 A 234 Q NE2 47.0 10.4 21.8 21 A 234 Q C 50.0 8.0 20.7 20 A 234 Q O 50.3 9.1 21.0 20 A 235 L N 50.8 6.9 21.1 20 A 235 L CA 52.0 7.2 21.9 20 A 235 L CB 52.6 5.8 22.4 17 A 235 L CG 53.8 5.9 23.3 19 A 235 L CD1 53.5 6.7 24.5 18 A 235 L CD2 54.1 4.4 23.7 18 A 235 L C 53.0 8.0 21.2 19 A 235 L O 53.7 8.9 21.8 18 A 236 N N 53.2 7.9 19.9 19 A 236 N CA 54.1 8.6 19.1 19 A 236 N CB 54.3 8.0 17.7 23 A 236 N CG 55.1 6.7 17.8 27 A 236 N OD1 56.1 6.6 18.5 29 A 236 N ND2 54.6 5.7 17.0 27 A 236 N C 53.8 10.1 19.0 18 A 236 N O 54.7 10.9 19.0 21 A 237 H N 52.5 10.4 18.9 16 A 237 H CA 52.1 11.8 18.9 14 A 237 H CB 50.6 11.9 18.5 13 A 237 H CG 50.3 11.6 17.1 12 A 237 H CD2 50.1 10.4 16.5 12 A 237 H ND1 50.2 12.5 16.1 12 A 237 H CE1 50.0 11.9 14.9 10 A 237 H NE2 49.9 10.6 15.1 15 A 237 H C 52.3 12.5 20.2 13 A 237 H O 52.6 13.7 20.3 17 A 238 I N 52.2 11.7 21.3 12 A 238 I CA 52.5 12.2 22.6 13 A 238 I CB 52.1 11.2 23.7 10 A 238 I CG2 52.6 11.7 25.1 8 A 238 I CG1 50.6 11.1 23.6 11 A 238 I CD1 50.0 10.0 24.6 9 A 238 I C 54.0 12.5 22.7 13 A 238 I O 54.4 13.6 23.1 13 A 239 L N 54.9 11.6 22.3 15 A 239 L CA 56.3 11.8 22.4 17 A 239 L CB 57.1 10.5 22.1 15 A 239 L CG 56.8 9.4 23.1 19 A 239 L CD1 57.8 8.3 22.9 18 A 239 L CD2 57.0 10.0 24.5 16 A 239 L C 56.7 12.9 21.4 17 A 239 L O 57.7 13.5 21.5 15 A 240 G N 55.9 13.1 20.4 19 A 240 G CA 56.1 14.1 19.4 20 A 240 G C 56.1 15.5 20.0 21 A 240 G O 56.7 16.4 19.5 20 A 241 I N 55.4 15.6 21.1 21 A 241 I CA 55.3 16.9 21.8 19 A 241 I CB 53.9 17.2 22.2 19 A 241 I CG2 53.8 18.5 23.1 18 A 241 I CG1 53.0 17.4 21.0 21 A 241 I CD1 53.4 18.6 20.1 21 A 241 I C 56.2 16.9 23.1 19 A 241 I O 57.0 17.9 23.3 18 A 242 L N 56.1 15.9 24.0 20 A 242 L CA 56.9 15.9 25.2 20 A 242 L CB 56.3 14.9 26.2 20 A 242 L CG 54.9 15.1 26.7 24 A 242 L CD1 54.7 14.3 27.9 20 A 242 L CD2 54.6 16.6 27.0 22 A 242 L C 58.4 15.5 25.0 20 A 242 L O 59.2 15.8 25.8 18 A 243 G N 58.6 14.8 23.9 19 A 243 G CA 59.9 14.3 23.6 18 A 243 G C 60.0 12.9 24.3 20 A 243 G O 59.1 12.5 25.0 19 A 244 S N 61.2 12.3 24.1 20 A 244 S CA 61.4 11.0 24.8 22 A 244 S CB 62.7 10.4 24.3 21 A 244 S OG 62.7 10.1 23.0 27 A 244 S C 61.4 11.1 26.3 22 A 244 S O 61.8 12.2 26.8 21 A 245 P N 60.9 10.1 27.0 24 A 245 P CD 60.4 8.8 26.6 22 A 245 P CA 60.9 10.3 28.5 25 A 245 P CB 60.1 9.0 29.0 23 A 245 P CG 59.5 8.4 27.7 27 A 245 P C 62.3 10.3 29.0 25 A 245 P O 63.2 9.8 28.4 25 A 246 S N 62.5 10.9 30.2 27 A 246 S CA 63.8 11.0 30.8 28 A 246 S CB 63.8 11.9 32.0 25 A 246 S OG 63.0 11.3 33.0 25 A 246 S C 64.2 9.5 31.2 32 A 246 S O 63.3 8.7 31.4 30 A 247 Q N 65.4 9.2 31.4 37 A 247 Q CA 65.9 7.9 31.8 41 A 247 Q CB 67.4 7.9 32.0 43 A 247 Q CG 68.0 6.5 31.8 50 A 247 Q CD 67.5 5.5 32.8 54 A 247 Q OE1 67.5 5.7 34.0 56 A 247 Q NE2 67.1 4.3 32.3 55 A 247 Q C 65.1 7.5 33.1 40 A 247 Q O 64.7 6.4 33.2 38 A 248 E N 64.9 8.5 34.0 41 A 248 E CA 64.3 8.2 35.2 42 A 248 E CB 64.4 9.5 36.1 44 A 248 E CG 63.7 9.4 37.5 49 A 248 E CD 64.1 10.6 38.4 53 A 248 E OE1 65.2 10.7 38.8 54 A 248 E OE2 63.1 11.4 38.7 54 A 248 E C 62.8 7.9 35.1 41 A 248 E O 62.3 7.0 35.8 42 A 249 D N 62.1 8.5 34.1 38 A 249 D CA 60.7 8.2 33.9 36 A 249 D CB 60.0 9.3 33.0 33 A 249 D CG 60.0 10.6 33.6 33 A 249 D OD1 59.8 10.7 34.9 32 A 249 D OD2 60.0 11.6 32.9 35 A 249 D C 60.6 6.8 33.2 35 A 249 D O 59.6 6.1 33.5 35 A 250 L N 61.5 6.5 32.3 35 A 250 L CA 61.6 5.3 31.6 36 A 250 L CB 62.8 5.2 30.7 35 A 250 L CG 62.5 4.8 29.2 39 A 250 L CD1 62.0 3.4 29.1 41 A 250 L CD2 61.6 5.8 28.6 41 A 250 L C 61.7 4.1 32.6 36 A 250 L O 61.0 3.1 32.5 36 A 251 N N 62.5 4.3 33.7 36 A 251 N CA 62.7 3.3 34.7 38 A 251 N CB 63.9 3.7 35.5 39 A 251 N CG 65.2 3.5 34.8 41 A 251 N OD1 66.2 3.9 35.2 42 A 251 N ND2 65.1 3.0 33.5 38 A 251 N C 61.5 3.1 35.6 38 A 251 N O 61.4 2.1 36.3 41 A 252 C N 60.5 3.9 35.5 35 A 252 C CA 59.3 3.8 36.3 35 A 252 C CB 58.6 5.1 36.6 33 A 252 C SG 59.4 6.2 37.7 31 A 252 C C 58.3 2.8 35.7 35 A 252 C O 57.4 2.3 36.3 33 A 253 I N 58.6 2.5 34.4 35 A 253 I CA 57.8 1.5 33.6 34 A 253 I CB 58.0 1.7 32.1 33 A 253 I CG2 57.3 0.6 31.3 31 A 253 I CG1 57.6 3.1 31.6 30 A 253 I CD1 56.2 3.4 31.9 28 A 253 I C 58.2 0.2 34.1 36 A 253 I O 59.4 −0.2 33.8 37 A 254 I N 57.4 −0.6 34.7 37 A 254 I CA 57.7 −1.9 35.2 39 A 254 I CB 56.8 −2.3 36.4 40 A 254 I CG2 57.2 −3.7 36.9 37 A 254 I CG1 57.0 −1.3 37.5 40 A 254 I CD1 56.0 −1.4 38.6 43 A 254 I C 57.6 −3.0 34.1 41 A 254 I O 58.4 −3.8 34.0 42 A 255 N N 56.5 −2.9 33.4 40 A 255 N CA 56.2 −3.9 32.3 40 A 255 N CB 54.9 −3.5 31.5 41 A 255 N CG 54.6 −4.5 30.4 43 A 255 N OD1 54.0 −5.5 30.6 43 A 255 N ND2 55.0 −4.1 29.2 42 A 255 N C 57.4 −3.9 31.3 39 A 255 N O 57.6 −2.8 30.7 38 A 256 L N 58.1 −5.0 31.2 38 A 256 L CA 59.3 −5.0 30.4 38 A 256 L CB 60.1 −6.3 30.7 39 A 256 L CG 61.2 −6.1 31.7 39 A 256 L CD1 60.8 −5.2 32.9 37 A 256 L CD2 61.7 −7.5 32.1 39 A 256 L C 59.0 −4.9 28.9 38 A 256 L O 59.9 −4.5 28.1 38 A 257 K N 57.8 −5.4 28.4 36 A 257 K CA 57.5 −5.3 27.0 37 A 257 K CB 56.3 −6.0 26.7 39 A 257 K CG 56.1 −7.3 27.5 49 A 257 K CD 57.3 −8.3 27.4 52 A 257 K CE 57.2 −9.4 28.3 55 A 257 K NZ 55.9 −10.3 28.1 55 A 257 K C 57.4 −3.8 26.7 35 A 257 K O 57.9 −3.3 25.7 36 A 258 A N 56.7 −3.1 27.6 31 A 258 A CA 56.5 −1.7 27.4 29 A 258 A CB 55.5 −1.2 28.5 28 A 258 A C 57.8 −0.9 27.6 29 A 258 A O 58.1 −0.1 26.8 26 A 259 R N 58.5 −1.3 28.6 30 A 259 R CA 59.8 −0.6 28.8 31 A 259 R CB 60.6 −1.3 30.0 33 A 259 R CG 61.6 −0.3 30.7 40 A 259 R CD 62.7 −1.0 31.3 46 A 259 R NE 63.0 −0.5 32.7 51 A 259 R CZ 62.3 −0.9 33.7 53 A 259 R NH1 61.3 −1.8 33.7 54 A 259 R NH2 62.6 −0.3 34.9 54 A 259 R C 60.7 −0.8 27.6 29 A 259 R O 61.1 0.2 27.0 30 A 260 N N 60.9 −2.0 27.1 28 A 260 N CA 61.7 −2.3 26.0 29 A 260 N CB 61.9 −3.8 25.8 30 A 260 N CG 62.8 −4.4 26.9 29 A 260 N OD1 63.9 −3.9 27.3 30 A 260 N ND2 62.4 −5.5 27.4 31 A 260 N C 61.2 −1.7 24.7 29 A 260 N O 61.9 −1.4 23.8 29 A 261 Y N 59.8 −1.5 24.6 28 A 261 Y CA 59.3 −0.8 23.4 29 A 261 Y CB 57.7 −0.9 23.5 26 A 261 Y CG 57.1 −0.1 22.4 26 A 261 Y CD1 57.2 −0.5 21.0 26 A 261 Y CE1 56.6 0.2 20.0 27 A 261 Y CD2 56.5 1.1 22.6 27 A 261 Y CE2 55.9 1.9 21.6 23 A 261 Y CZ 55.9 1.4 20.3 25 A 261 Y OH 55.4 2.2 19.3 23 A 261 Y C 59.7 0.6 23.4 30 A 261 Y O 60.1 1.2 22.4 32 A 262 L N 59.7 1.3 24.6 30 A 262 L CA 60.1 2.7 24.7 29 A 262 L CB 59.9 3.2 26.1 26 A 262 L CG 58.5 3.7 26.5 30 A 262 L CD1 58.5 4.2 27.9 29 A 262 L CD2 58.0 4.7 25.5 31 A 262 L C 61.6 2.9 24.3 31 A 262 L O 62.0 3.8 23.7 29 A 263 L N 62.4 1.9 24.7 34 A 263 L CA 63.8 1.9 24.4 36 A 263 L CB 64.6 0.9 25.2 35 A 263 L CG 65.0 1.1 26.7 39 A 263 L CD1 65.7 2.4 26.8 37 A 263 L CD2 63.7 1.2 27.6 39 A 263 L C 64.1 1.7 22.9 36 A 263 L O 65.2 2.1 22.4 37 A 264 S N 63.1 1.1 22.3 33 A 264 S CA 63.3 0.9 20.8 33 A 264 S CB 62.3 −0.3 20.4 32 A 264 S OG 61.1 0.2 20.0 32 A 264 S C 63.0 2.1 20.0 33 A 264 S O 63.6 2.3 18.9 32 A 265 L N 62.1 2.9 20.5 35 A 265 L CA 61.7 4.2 19.8 35 A 265 L CB 60.6 4.9 20.5 35 A 265 L CG 59.1 4.4 20.2 38 A 265 L CD1 59.0 2.9 20.0 36 A 265 L CD2 58.2 4.8 21.4 34 A 265 L C 62.9 5.1 19.5 35 A 265 L O 63.7 5.4 20.4 34 A 266 P N 62.9 5.7 18.3 36 A 266 P CD 62.1 5.5 17.2 36 A 266 P CA 64.0 6.7 18.0 36 A 266 P CB 63.8 6.9 16.5 37 A 266 P CG 62.4 6.7 16.3 38 A 266 P C 63.7 7.9 18.8 36 A 266 P O 62.6 8.4 18.9 36 A 267 H N 64.8 8.5 19.4 34 A 267 H CA 64.7 9.7 20.2 34 A 267 H CB 66.2 10.1 20.6 33 A 267 H CG 66.3 11.2 21.5 34 A 267 H CD2 66.4 11.2 22.9 32 A 267 H ND1 66.2 12.6 21.2 33 A 267 H CE1 66.3 13.3 22.3 32 A 267 H NE2 66.4 12.5 23.3 33 A 267 H C 64.0 10.9 19.6 33 A 267 H O 64.1 11.1 18.4 33 A 268 K N 63.3 11.6 20.4 34 A 268 K CA 62.5 12.8 20.0 34 A 268 K CB 61.0 12.5 19.9 33 A 268 K CG 60.5 11.6 18.8 34 A 268 K CD 59.1 11.9 18.5 36 A 268 K CE 58.5 11.0 17.5 36 A 268 K NZ 57.9 9.8 18.1 40 A 268 K C 62.8 13.9 21.0 34 A 268 K O 62.9 13.6 22.2 34 A 269 N N 62.8 15.2 20.6 36 A 269 N CA 63.1 16.3 21.5 35 A 269 N CB 64.1 17.3 20.9 39 A 269 N CG 65.1 17.7 22.0 46 A 269 N OD1 64.8 18.2 23.1 45 A 269 N ND2 66.4 17.5 21.6 47 A 269 N C 61.7 17.0 21.9 32 A 269 N O 60.8 16.9 21.1 30 A 270 K N 61.7 17.6 23.0 32 A 270 K CA 60.5 18.3 23.5 32 A 270 K CB 60.7 18.5 25.0 34 A 270 K CG 59.4 19.3 25.7 37 A 270 K CD 59.7 19.7 27.1 35 A 270 K CE 58.5 20.4 27.7 37 A 270 K NZ 57.3 19.5 27.7 39 A 270 K C 60.2 19.6 22.8 33 A 270 K O 61.0 20.5 22.8 33 A 271 V N 59.0 19.7 22.2 32 A 271 V CA 58.6 20.9 21.6 33 A 271 V CB 57.5 20.6 20.5 33 A 271 V CG1 57.0 21.9 19.8 32 A 271 V CG2 58.1 19.6 19.5 34 A 271 V C 58.0 21.8 22.7 32 A 271 V O 57.1 21.5 23.3 34 A 272 P N 58.7 23.0 22.9 31 A 272 P CD 59.8 23.6 22.1 31 A 272 P CA 58.2 23.9 23.9 31 A 272 P CB 59.1 25.1 23.8 29 A 272 P CG 59.6 25.0 22.4 32 A 272 P C 56.7 24.3 23.8 29 A 272 P O 56.2 24.5 22.7 29 A 273 W N 56.1 24.5 24.9 29 A 273 W CA 54.7 24.9 24.9 29 A 273 W CB 54.1 24.8 26.4 25 A 273 W CG 54.2 23.5 27.1 24 A 273 W CD2 53.5 22.3 26.6 18 A 273 W CE2 53.8 21.3 27.5 18 A 273 W CE3 52.5 22.0 25.6 17 A 273 W CD1 54.9 23.1 28.1 20 A 273 W NE1 54.7 21.8 28.4 19 A 273 W CZ2 53.3 20.0 27.4 18 A 273 W CZ3 52.0 20.7 25.5 17 A 273 W CH2 52.4 19.7 26.4 17 A 273 W C 54.5 26.2 24.3 30 A 273 W O 53.6 26.4 23.5 32 A 274 N N 55.3 27.2 24.7 31 A 274 N CA 55.2 28.5 24.1 35 A 274 N CB 56.0 29.6 24.9 36 A 274 N CG 57.5 29.4 24.8 40 A 274 N OD1 58.0 28.9 23.8 41 A 274 N ND2 58.2 29.9 25.8 40 A 274 N C 55.5 28.6 22.6 36 A 274 N O 55.5 29.7 22.1 36 A 275 R N 55.7 27.5 22.0 37 A 275 R CA 56.0 27.4 20.6 37 A 275 R CB 57.1 26.5 20.2 42 A 275 R CG 57.3 26.3 18.7 45 A 275 R CD 58.5 25.5 18.4 47 A 275 R NE 59.7 26.3 18.2 52 A 275 R CZ 60.9 25.8 17.7 55 A 275 R NH1 61.0 24.5 17.4 57 A 275 R NH2 61.9 26.7 17.5 54 A 275 R C 54.7 26.9 19.9 36 A 275 R O 54.4 27.4 18.8 35 A 276 L N 54.0 26.0 20.5 34 A 276 L CA 52.7 25.4 20.0 31 A 276 L CB 52.4 24.1 20.6 32 A 276 L CG 53.4 22.9 20.5 33 A 276 L CD1 53.1 21.9 21.6 33 A 276 L CD2 53.3 22.3 19.2 32 A 276 L C 51.6 26.4 20.2 31 A 276 L O 50.6 26.5 19.4 32 A 277 F N 51.7 27.1 21.3 29 A 277 F CA 50.6 28.1 21.7 30 A 277 F CB 49.9 27.6 22.9 28 A 277 F CG 49.5 26.1 22.8 26 A 277 F CD1 48.4 25.8 22.0 26 A 277 F CD2 50.1 25.1 23.6 23 A 277 F CE1 48.1 24.4 21.9 25 A 277 F CE2 49.7 23.8 23.5 23 A 277 F CZ 48.7 23.4 22.6 24 A 277 F C 51.2 29.4 22.0 31 A 277 F O 51.4 29.8 23.2 30 A 278 P N 51.6 30.2 21.0 33 A 278 P CD 51.6 29.9 19.5 33 A 278 P CA 52.2 31.5 21.2 35 A 278 P CB 52.7 31.9 19.8 35 A 278 P CG 52.8 30.6 19.0 34 A 278 P C 51.2 32.5 21.7 36 A 278 P O 51.6 33.5 22.2 36 A 279 N N 50.0 32.1 21.6 39 A 279 N CA 48.8 32.9 22.0 39 A 279 N CB 47.6 32.5 21.2 39 A 279 N CG 47.3 31.0 21.3 40 A 279 N OD1 48.1 30.1 20.9 29 A 279 N ND2 46.2 30.6 22.0 37 A 279 N C 48.5 32.8 23.5 39 A 279 N O 48.1 33.7 24.2 39 A 280 A N 48.5 31.5 24.0 37 A 280 A CA 48.2 31.1 25.3 32 A 280 A CB 48.5 29.7 25.5 29 A 280 A C 48.7 32.0 26.5 32 A 280 A O 49.9 32.4 26.4 33 A 281 D N 47.9 32.1 27.5 32 A 281 D CA 48.3 32.8 28.7 31 A 281 D CB 47.0 32.8 29.6 34 A 281 D CG 47.3 33.5 31.0 36 A 281 D OD1 48.1 32.9 31.8 35 A 281 D OD2 46.8 34.6 31.2 41 A 281 D C 49.4 32.0 29.4 31 A 281 D O 49.4 30.8 29.4 29 A 282 S N 50.4 32.7 29.9 29 A 282 S CA 51.6 32.0 30.5 30 A 282 S CB 52.5 33.1 31.1 31 A 282 S OG 53.0 34.0 30.1 40 A 282 S C 51.2 31.0 31.6 28 A 282 S O 51.7 29.9 31.6 27 A 283 K N 50.3 31.4 32.5 26 A 283 K CA 49.9 30.5 33.6 25 A 283 K CB 49.0 31.3 34.5 26 A 283 K CG 49.7 32.5 35.2 31 A 283 K CD 48.7 33.4 36.0 33 A 283 K CE 49.5 34.4 36.7 36 A 283 K NZ 48.5 35.3 37.5 38 A 283 K C 49.1 29.3 33.0 24 A 283 K O 49.2 28.2 33.6 21 A 284 A N 48.4 29.5 32.0 21 A 284 A CA 47.6 28.4 31.4 23 A 284 A CB 46.7 29.0 30.3 21 A 284 A C 48.6 27.4 30.8 24 A 284 A O 48.3 26.2 30.8 25 A 285 L N 49.7 27.8 30.3 23 A 285 L CA 50.7 26.9 29.7 23 A 285 L CB 51.6 27.6 28.7 20 A 285 L CG 51.1 28.0 27.4 25 A 285 L CD1 52.2 28.5 26.4 26 A 285 L CD2 50.3 26.9 26.8 23 A 285 L C 51.4 26.3 30.8 20 A 285 L O 51.9 25.1 30.7 22 A 286 D N 51.6 27.0 31.9 19 A 286 D CA 52.3 26.4 33.1 20 A 286 D CB 52.6 27.4 34.1 19 A 286 D CG 53.6 26.9 35.2 25 A 286 D OD1 54.7 26.6 34.8 29 A 286 D OD2 53.2 26.7 36.4 27 A 286 D C 51.5 25.2 33.6 21 A 286 D O 52.0 24.1 33.9 23 A 287 L N 50.2 25.5 33.8 19 A 287 L CA 49.3 24.5 34.3 20 A 287 L CB 47.9 25.1 34.6 20 A 287 L CG 46.8 24.1 35.1 21 A 287 L CD1 47.3 23.3 36.2 19 A 287 L CD2 45.6 24.9 35.4 19 A 287 L C 49.2 23.3 33.3 20 A 287 L O 49.2 22.1 33.7 23 A 288 L N 49.1 23.7 32.0 20 A 288 L CA 49.0 22.6 30.9 20 A 288 L CB 49.0 23.3 29.6 19 A 288 L CG 49.0 22.3 28.4 17 A 288 L CD1 47.7 21.6 28.2 17 A 288 L CD2 49.3 23.1 27.1 16 A 288 L C 50.2 21.7 31.0 22 A 288 L O 50.0 20.5 30.9 24 A 289 D N 51.4 22.2 31.2 21 A 289 D CA 52.6 21.4 31.3 20 A 289 D CB 53.8 22.3 31.6 20 A 289 D CG 55.1 21.5 31.8 20 A 289 D OD1 55.5 20.7 31.0 22 A 289 D OD2 55.7 21.7 32.9 26 A 289 D C 52.5 20.4 32.5 21 A 289 D O 52.9 19.2 32.3 21 A 290 K N 52.0 20.8 33.6 23 A 290 K CA 51.8 20.0 34.8 23 A 290 K CB 51.5 20.8 36.0 25 A 290 K CG 52.7 21.7 36.5 27 A 290 K CD 52.4 22.6 37.6 28 A 290 K CE 53.6 23.5 38.0 29 A 290 K NZ 54.2 24.2 36.9 32 A 290 K C 50.8 18.9 34.6 22 A 290 K O 50.9 17.8 35.2 23 A 291 M N 49.7 19.2 33.8 21 A 291 M CA 48.7 18.2 33.6 20 A 291 M CB 47.4 18.9 33.1 20 A 291 M CG 46.9 20.0 34.0 24 A 291 M SD 45.3 20.5 33.5 26 A 291 M CE 44.4 19.8 34.8 27 A 291 M C 49.1 17.2 32.5 19 A 291 M O 48.8 16.0 32.6 17 A 292 L N 49.9 17.6 31.6 17 A 292 L CA 50.4 16.7 30.5 17 A 292 L CB 50.4 17.4 29.2 12 A 292 L CG 49.0 17.7 28.6 14 A 292 L CD1 49.0 18.3 27.2 11 A 292 L CD2 48.1 16.5 28.6 12 A 292 L C 51.8 16.2 30.8 16 A 292 L O 52.7 16.2 30.0 20 A 293 T N 52.1 15.8 32.1 16 A 293 T CA 53.4 15.3 32.5 19 A 293 T CB 53.6 15.6 34.0 19 A 293 T OG1 53.8 17.0 34.2 19 A 293 T CG2 54.9 14.8 34.5 15 A 293 T C 53.4 13.8 32.2 21 A 293 T O 52.4 13.1 32.6 20 A 294 F N 54.4 13.3 31.6 19 A 294 F CA 54.5 11.8 31.3 20 A 294 F CB 55.9 11.6 30.7 19 A 294 F CG 56.0 10.2 30.0 20 A 294 F CD1 55.5 10.1 28.7 21 A 294 F CD2 56.5 9.1 30.6 18 A 294 F CE1 55.6 8.8 28.0 22 A 294 F CE2 56.6 7.9 30.0 21 A 294 F CZ 56.1 7.7 28.7 19 A 294 F C 54.3 10.9 32.5 23 A 294 F O 53.4 10.1 32.5 24 A 295 N N 55.2 11.1 33.5 23 A 295 N CA 55.2 10.3 34.7 23 A 295 N CB 56.5 10.5 35.5 24 A 295 N CG 56.7 9.5 36.6 26 A 295 N OD1 55.7 9.2 37.3 26 A 295 N ND2 57.9 9.1 36.9 24 A 295 N C 54.0 10.6 35.5 25 A 295 N O 53.9 11.7 36.1 25 A 296 P N 53.0 9.7 35.6 25 A 296 P CD 53.0 8.4 35.0 23 A 296 P CA 51.8 10.0 36.3 24 A 296 P CB 51.0 8.7 36.2 23 A 296 P CG 52.0 7.7 35.9 25 A 296 P C 52.0 10.3 37.8 27 A 296 P O 51.2 11.0 38.5 28 A 297 H N 53.2 9.9 38.3 30 A 297 H CA 53.5 10.1 39.7 34 A 297 H CB 54.7 9.2 40.1 39 A 297 H CG 54.4 7.8 40.0 45 A 297 H CD2 53.3 7.1 40.2 46 A 297 H ND1 55.4 6.8 39.8 47 A 297 H CE1 54.8 5.6 39.7 50 A 297 H NE2 53.6 5.8 40.0 48 A 297 H C 53.9 11.6 39.9 32 A 297 H O 53.7 12.2 41.0 32 A 298 K N 54.5 12.2 38.9 32 A 298 K CA 54.9 13.6 38.9 30 A 298 K CB 56.1 13.8 38.0 32 A 298 K CG 57.4 13.1 38.5 38 A 298 K CD 57.9 13.8 39.8 45 A 298 K CE 59.1 13.1 40.3 48 A 298 K NZ 59.5 13.7 41.6 51 A 298 K C 53.7 14.5 38.4 28 A 298 K O 53.8 15.7 38.5 29 A 299 R N 52.7 13.8 37.9 25 A 299 R CA 51.6 14.6 37.3 23 A 299 R CB 50.7 13.7 36.5 21 A 299 R CG 49.7 14.5 35.6 23 A 299 R CD 49.5 13.8 34.3 20 A 299 R NE 48.8 12.6 34.3 20 A 299 R CZ 49.2 11.5 33.8 21 A 299 R NH1 50.4 11.3 33.3 16 A 299 R NH2 48.4 10.4 33.9 22 A 299 R C 50.8 15.3 38.5 21 A 299 R O 50.5 14.6 39.5 19 A 300 I N 50.4 16.5 38.2 20 A 300 I CA 49.7 17.3 39.2 18 A 300 I CB 49.5 18.8 38.7 19 A 300 I CG2 48.4 18.8 37.6 20 A 300 I CG1 49.2 19.7 39.8 22 A 300 I CD1 49.0 21.2 39.4 22 A 300 I C 48.3 16.7 39.5 16 A 300 I O 47.6 16.2 38.5 18 A 301 E N 47.9 16.7 40.7 15 A 301 E CA 46.6 16.2 41.1 15 A 301 E CB 46.7 15.5 42.5 18 A 301 E CG 47.7 14.4 42.5 23 A 301 E CD 47.8 13.8 43.9 30 A 301 E OE1 48.2 14.5 44.9 28 A 301 E OE2 47.6 12.5 44.0 32 A 301 E C 45.5 17.3 41.0 15 A 301 E O 45.8 18.4 40.9 12 A 302 V N 44.2 16.9 41.2 14 A 302 V CA 43.1 17.8 41.1 13 A 302 V CB 41.8 17.1 41.0 13 A 302 V CG1 41.4 16.5 42.4 11 A 302 V CG2 40.7 18.0 40.5 12 A 302 V C 43.1 19.0 42.0 14 A 302 V O 42.7 20.1 41.6 15 A 303 E N 43.4 18.8 43.3 16 A 303 E CA 43.4 19.9 44.3 18 A 303 E CB 43.7 19.4 45.7 22 A 303 E CG 43.3 18.0 46.0 34 A 303 E CD 44.2 16.9 45.4 35 A 303 E OE1 45.4 16.9 45.7 36 A 303 E OE2 43.6 16.0 44.7 34 A 303 E C 44.4 21.0 43.9 20 A 303 E O 44.2 22.2 43.9 21 A 304 Q N 45.6 20.5 43.6 19 A 304 Q CA 46.8 21.3 43.2 19 A 304 Q CB 48.0 20.4 43.1 21 A 304 Q CG 48.3 19.7 44.4 26 A 304 Q CD 49.1 18.4 44.3 37 A 304 Q OE1 49.2 17.7 45.3 41 A 304 Q NE2 49.5 18.1 43.1 34 A 304 Q C 46.5 22.0 41.9 19 A 304 Q O 47.0 23.2 41.7 19 A 305 A N 45.8 21.4 40.9 17 A 305 A CA 45.6 22.0 39.6 18 A 305 A CB 45.0 21.0 38.6 12 A 305 A C 44.6 23.1 39.9 18 A 305 A O 44.7 24.2 39.4 21 A 306 L N 43.6 22.9 40.7 17 A 306 L CA 42.6 23.9 41.0 18 A 306 L CB 41.5 23.4 42.0 18 A 306 L CG 40.3 22.7 41.3 18 A 306 L CD1 39.5 21.8 42.2 18 A 306 L CD2 39.3 23.7 40.7 15 A 306 L C 43.3 25.0 41.7 15 A 306 L O 43.0 26.2 41.5 14 A 307 A N 44.3 24.7 42.5 16 A 307 A CA 45.1 25.7 43.3 17 A 307 A CB 45.8 25.0 44.5 9 A 307 A C 46.2 26.4 42.5 17 A 307 A O 46.9 27.3 43.0 18 A 308 H N 46.3 26.1 41.2 19 A 308 H CA 47.2 26.8 40.3 21 A 308 H CB 47.3 26.0 39.0 20 A 308 H CG 48.4 26.4 38.1 23 A 308 H CD2 49.7 26.0 38.0 21 A 308 H ND1 48.3 27.5 37.3 25 A 308 H CE1 49.5 27.7 36.6 23 A 308 H NE2 50.3 26.8 37.1 24 A 308 H C 46.9 28.2 40.1 22 A 308 H O 45.8 28.6 40.0 22 A 309 P N 48.0 29.1 39.9 24 A 309 P CD 49.4 28.8 40.1 23 A 309 P CA 47.8 30.5 39.7 25 A 309 P CB 49.2 31.0 39.4 23 A 309 P CG 50.0 30.1 40.3 23 A 309 P C 46.8 30.8 38.6 24 A 309 P O 46.2 31.9 38.6 24 A 310 Y N 46.7 29.9 37.6 24 A 310 Y CA 45.8 30.2 36.5 25 A 310 Y CB 46.1 29.2 35.4 22 A 310 Y CG 45.2 29.4 34.1 22 A 310 Y CD1 45.2 30.6 33.5 20 A 310 Y CE1 44.4 30.8 32.4 20 A 310 Y CD2 44.4 28.4 33.7 21 A 310 Y CE2 43.5 28.6 32.5 25 A 310 Y CZ 43.6 29.8 31.9 25 A 310 Y OH 42.8 30.1 30.8 25 A 310 Y C 44.3 30.2 36.8 23 A 310 Y O 43.5 30.8 36.1 25 A 311 L N 44.0 29.6 38.0 22 A 311 L CA 42.5 29.5 38.4 21 A 311 L CB 42.1 28.1 38.6 18 A 311 L CG 42.2 27.2 37.4 19 A 311 L CD1 42.1 25.7 37.8 16 A 311 L CD2 41.2 27.6 36.3 20 A 311 L C 42.3 30.3 39.7 21 A 311 L O 41.3 30.1 40.3 17 A 312 E N 43.2 31.2 40.0 23 A 312 E CA 43.1 32.0 41.2 27 A 312 E CB 44.3 32.9 41.4 31 A 312 E CG 44.4 34.0 40.4 41 A 312 E CD 45.8 34.7 40.4 46 A 312 E OE1 46.3 35.1 41.5 49 A 312 E OE2 46.4 34.8 39.3 46 A 312 E C 41.8 32.8 41.4 25 A 312 E O 41.4 33.1 42.5 26 A 313 Q N 41.2 33.3 40.3 26 A 313 Q CA 40.0 34.1 40.4 28 A 313 Q CB 39.8 34.9 39.2 29 A 313 Q CG 39.3 34.1 38.0 36 A 313 Q CD 39.2 35.0 36.7 43 A 313 Q OE1 38.3 35.8 36.6 43 A 313 Q NE2 40.1 34.7 35.7 39 A 313 Q C 38.8 33.2 40.8 26 A 313 Q O 37.8 33.8 41.1 25 A 314 Y N 38.9 31.9 40.6 25 A 314 Y CA 37.8 31.0 40.9 24 A 314 Y CB 37.5 30.1 39.7 24 A 314 Y CG 37.0 30.9 38.5 23 A 314 Y CD1 35.7 31.6 38.6 22 A 314 Y CE1 35.2 32.3 37.6 21 A 314 Y CD2 37.7 31.1 37.3 20 A 314 Y CE2 37.2 31.9 36.3 22 A 314 Y CZ 36.0 32.5 36.4 22 A 314 Y OH 35.5 33.2 35.4 27 A 314 Y C 38.0 30.0 42.1 24 A 314 Y O 37.1 29.7 42.8 26 A 315 Y N 39.3 29.5 42.3 22 A 315 Y CA 39.6 28.6 43.3 19 A 315 Y CB 41.1 28.3 43.4 18 A 315 Y CG 41.5 27.3 44.4 19 A 315 Y CD1 40.8 26.1 44.5 18 A 315 Y CE1 41.2 25.1 45.5 17 A 315 Y CD2 42.6 27.5 45.2 19 A 315 Y CE2 43.0 26.5 46.2 17 A 315 Y CZ 42.3 25.3 46.3 20 A 315 Y OH 42.7 24.4 47.2 19 A 315 Y C 39.1 29.0 44.7 18 A 315 Y O 39.5 30.0 45.2 17 A 316 D N 38.3 28.1 45.3 18 A 316 D CA 37.7 28.4 46.6 18 A 316 D CB 36.7 29.5 46.5 18 A 316 D CG 35.8 29.6 47.7 20 A 316 D OD1 36.3 29.4 48.8 24 A 316 D OD2 34.6 29.9 47.5 19 A 316 D C 37.1 27.1 47.2 18 A 316 D O 35.9 26.8 46.9 17 A 317 P N 37.8 26.4 48.0 18 A 317 P CD 39.3 26.5 48.1 18 A 317 P CA 37.3 25.2 48.7 18 A 317 P CB 38.4 24.8 49.6 17 A 317 P CG 39.5 25.8 49.4 20 A 317 P C 36.0 25.3 49.4 19 A 317 P O 35.3 24.3 49.7 21 A 318 S N 35.5 26.5 49.8 17 A 318 S CA 34.3 26.7 50.5 15 A 318 S CB 34.2 28.0 51.3 15 A 318 S OG 34.2 29.1 50.4 12 A 318 S C 33.1 26.6 49.5 16 A 318 S O 31.9 26.7 49.9 16 A 319 D N 33.3 26.4 48.2 14 A 319 D CA 32.3 26.4 47.2 15 A 319 D CB 32.2 27.7 46.4 17 A 319 D CG 31.0 27.7 45.5 19 A 319 D OD1 29.9 27.1 45.9 19 A 319 D OD2 31.0 28.4 44.5 20 A 319 D C 32.7 25.2 46.2 16 A 319 D O 32.4 25.3 45.0 18 A 320 E N 33.4 24.2 46.8 15 A 320 E CA 33.9 23.1 46.0 18 A 320 E CB 35.4 23.2 45.8 15 A 320 E CG 35.8 24.1 44.5 17 A 320 E CD 37.2 24.6 44.6 18 A 320 E OE1 38.1 23.9 45.3 16 A 320 E OE2 37.5 25.6 44.0 22 A 320 E C 33.5 21.8 46.7 17 A 320 E O 34.4 21.2 47.3 17 A 321 P N 32.3 21.4 46.7 19 A 321 P CD 31.1 22.1 46.0 17 A 321 P CA 31.8 20.2 47.4 20 A 321 P CB 30.4 20.1 47.1 18 A 321 P CG 30.2 20.9 45.8 20 A 321 P C 32.6 19.0 47.1 21 A 321 P O 33.0 18.7 45.9 20 A 322 I N 32.8 18.2 48.1 21 A 322 I CA 33.5 16.9 47.9 24 A 322 I CB 34.8 16.7 48.8 26 A 322 I CG2 35.9 17.6 48.3 22 A 322 I CG1 34.5 17.2 50.3 26 A 322 I CD1 33.6 16.2 51.0 31 A 322 I C 32.4 15.8 48.3 25 A 322 I O 31.4 16.2 48.8 25 A 323 A N 32.7 14.5 48.0 25 A 323 A CA 31.8 13.5 48.3 26 A 323 A CB 32.2 12.2 47.5 19 A 323 A C 31.7 13.2 49.8 28 A 323 A O 32.7 13.1 50.5 30 A 324 E N 30.5 13.0 50.3 32 A 324 E CA 30.4 12.7 51.7 37 A 324 E CB 29.1 13.2 52.3 42 A 324 E CG 27.8 12.8 51.7 46 A 324 E CD 26.6 13.6 52.2 50 A 324 E OE1 26.4 13.5 53.4 49 A 324 E OE2 25.9 14.3 51.4 52 A 324 E C 30.5 11.2 52.1 36 A 324 E O 31.1 10.8 53.1 34 A 325 A N 30.0 10.4 51.2 35 A 325 A CA 30.1 8.9 51.3 35 A 325 A CB 28.7 8.3 51.5 34 A 325 A C 30.9 8.3 50.1 33 A 325 A O 30.2 7.8 49.2 30 A 326 P N 32.2 8.5 50.1 32 A 326 P CD 33.0 9.2 51.1 33 A 326 P CA 33.1 7.9 49.0 33 A 326 P CB 34.5 8.3 49.6 33 A 326 P CG 34.3 9.5 50.3 33 A 326 P C 32.8 6.4 48.8 35 A 326 P O 32.8 5.7 49.8 34 A 327 F N 32.7 6.0 47.6 33 A 327 F CA 32.5 4.6 47.2 33 A 327 F CB 32.4 4.4 45.7 34 A 327 F CG 31.1 4.9 45.2 36 A 327 F CD1 30.0 4.2 45.4 36 A 327 F CD2 31.1 6.0 44.4 36 A 327 F CE1 28.7 4.6 44.9 37 A 327 F CE2 29.9 6.5 43.9 36 A 327 F CZ 28.7 5.8 44.1 38 A 327 F C 33.7 3.8 47.8 32 A 327 F O 34.8 4.2 47.9 30 A 328 K N 33.3 2.6 48.2 34 A 328 K CA 34.3 1.6 48.8 38 A 328 K CB 33.9 1.3 50.2 40 A 328 K CG 34.2 2.4 51.2 42 A 328 K CD 35.7 2.7 51.3 43 A 328 K CE 36.1 3.9 52.1 46 A 328 K NZ 37.6 4.1 52.0 45 A 328 K C 34.5 0.4 48.0 38 A 328 K O 33.6 −0.0 47.2 34 A 329 F N 35.6 −0.3 48.2 42 A 329 F CA 36.0 −1.5 47.5 45 A 329 F CB 37.2 −2.2 48.2 44 A 329 F CG 37.7 −3.4 47.5 47 A 329 F CD1 38.5 −3.3 46.4 48 A 329 F CD2 37.4 −4.7 48.0 49 A 329 F CE1 39.0 −4.4 45.8 50 A 329 F CE2 37.9 −5.8 47.4 50 A 329 F CZ 38.7 −5.7 46.3 51 A 329 F C 34.9 −2.5 47.4 47 A 329 F O 34.7 −3.1 46.3 47 A 330 D N 34.1 −2.8 48.4 49 A 330 D CA 33.1 −3.7 48.5 51 A 330 D CB 32.4 −3.7 49.8 55 A 330 D CG 32.3 −2.3 50.4 59 A 330 D OD1 31.7 −1.4 49.8 61 A 330 D OD2 32.8 −2.1 51.5 58 A 330 D C 32.0 −3.6 47.3 50 A 330 D O 31.3 −4.6 47.1 52 A 331 M N 31.9 −2.5 46.7 48 A 331 M CA 31.0 −2.4 45.6 46 A 331 M CB 30.1 −1.1 45.8 47 A 331 M CG 30.9 0.2 45.7 49 A 331 M SD 31.3 0.6 44.0 51 A 331 M CE 29.8 1.4 43.4 51 A 331 M C 31.6 −2.4 44.2 45 A 331 M O 31.0 −2.1 43.2 45 A 332 E N 32.9 −2.7 44.2 44 A 332 E CA 33.7 −2.8 42.9 43 A 332 E CB 35.2 −2.5 43.2 41 A 332 E CG 35.5 −1.1 43.4 39 A 332 E CD 37.0 −1.0 43.7 39 A 332 E OE1 37.8 −1.5 43.0 36 A 332 E OE2 37.3 −0.3 44.7 35 A 332 E C 33.5 −4.2 42.3 45 A 332 E O 33.7 −4.3 41.1 44 A 333 L N 33.2 −5.1 43.1 47 A 333 L CA 33.0 −6.5 42.7 48 A 333 L CB 33.1 −7.4 43.9 50 A 333 L CG 34.4 −7.5 44.7 53 A 333 L CD1 34.8 −6.2 45.1 53 A 333 L CD2 34.2 −8.5 45.9 53 A 333 L C 31.7 −6.8 41.9 46 A 333 L O 30.8 −7.4 42.4 46 A 334 D N 31.7 −6.3 40.7 43 A 334 D CA 30.5 −6.5 39.8 42 A 334 D CB 30.1 −5.1 39.2 42 A 334 D CG 31.2 −4.3 38.5 41 A 334 D OD1 32.1 −5.0 37.9 39 A 334 D OD2 31.1 −3.1 38.5 40 A 334 D C 30.9 −7.4 38.6 42 A 334 D O 30.1 −7.4 37.6 39 A 335 D N 31.9 −8.2 38.8 42 A 335 D CA 32.3 −9.1 37.7 44 A 335 D CB 33.8 −9.5 37.9 45 A 335 D CG 34.3 −10.4 36.7 46 A 335 D OD1 33.8 −10.2 35.6 46 A 335 D OD2 35.1 −11.3 37.0 45 A 335 D C 31.4 −10.3 37.9 45 A 335 D O 31.9 −11.4 38.2 44 A 336 L N 30.1 −10.1 37.7 45 A 336 L CA 29.1 −11.2 37.9 47 A 336 L CB 28.1 −10.7 39.0 48 A 336 L CG 28.6 −10.1 40.2 48 A 336 L CD1 27.5 −9.4 41.0 48 A 336 L CD2 29.4 −11.1 41.1 48 A 336 L C 28.3 −11.4 36.6 48 A 336 L O 28.4 −10.6 35.6 47 A 337 P N 27.6 −12.6 36.5 49 A 337 P CD 27.4 −13.6 37.6 49 A 337 P CA 26.8 −12.9 35.3 49 A 337 P CB 26.0 −14.2 35.8 48 A 337 P CG 26.9 −14.8 36.8 49 A 337 P C 25.9 −11.8 34.9 49 A 337 P O 25.5 −11.0 35.8 48 A 338 K N 25.6 −11.7 33.6 50 A 338 K CA 24.7 −10.6 33.2 52 A 338 K CB 24.7 −10.5 31.7 52 A 338 K CG 24.2 −11.7 30.9 53 A 338 K CD 24.5 −11.7 29.4 53 A 338 K CE 23.7 −12.6 28.6 54 A 338 K NZ 23.7 −14.0 29.1 54 A 338 K C 23.3 −10.8 33.7 54 A 338 K O 22.4 −10.0 33.4 54 A 339 E N 23.1 −11.9 34.4 53 A 339 E CA 21.8 −12.2 35.0 53 A 339 E CB 21.6 −13.8 35.2 53 A 339 E CG 21.4 −14.5 33.9 54 A 339 E CD 22.5 −14.4 32.9 56 A 339 E OE1 23.7 −14.7 33.3 56 A 339 E OE2 22.2 −14.1 31.7 57 A 339 E C 21.7 −11.6 36.3 52 A 339 E O 20.6 −11.0 36.7 51 A 340 K N 22.7 −11.7 37.1 51 A 340 K CA 22.8 −11.1 38.5 51 A 340 K CB 24.1 −11.5 39.2 53 A 340 K CG 23.8 −12.3 40.4 56 A 340 K CD 23.2 −11.4 41.5 59 A 340 K CE 22.6 −12.3 42.6 62 A 340 K NZ 21.5 −13.1 42.1 61 A 340 K C 22.8 −9.6 38.3 51 A 340 K O 22.1 −8.8 39.0 51 A 341 L N 23.6 −9.1 37.3 50 A 341 L CA 23.7 −7.7 37.0 49 A 341 L CB 24.7 −7.5 35.9 49 A 341 L CG 26.1 −7.8 36.4 48 A 341 L CD1 27.1 −7.7 35.2 48 A 341 L CD2 26.6 −6.8 37.5 47 A 341 L C 22.3 −7.1 36.6 49 A 341 L O 22.1 −5.9 36.8 49 A 342 K N 21.5 −7.9 35.9 50 A 342 K CA 20.2 −7.4 35.5 50 A 342 K CB 19.5 −8.3 34.5 51 A 342 K CG 18.1 −7.9 34.0 52 A 342 K CD 17.5 −8.7 32.9 51 A 342 K CE 16.2 −8.1 32.5 50 A 342 K NZ 15.6 −8.8 31.3 50 A 342 K C 19.3 −7.2 36.7 50 A 342 K O 18.5 −6.3 36.8 50 A 343 E N 19.4 −8.2 37.6 50 A 343 E CA 18.7 −8.1 38.9 51 A 343 E CB 19.0 −9.3 39.7 53 A 343 E CG 18.4 −10.7 39.1 57 A 343 E CD 19.0 −11.9 39.8 60 A 343 E OE1 18.9 −12.0 41.1 62 A 343 E OE2 19.6 −12.7 39.1 61 A 343 E C 19.0 −6.8 39.6 50 A 343 E O 18.2 −6.1 40.0 50 A 344 L N 20.3 −6.6 39.8 47 A 344 L CA 20.9 −5.4 40.4 43 A 344 L CB 22.4 −5.5 40.4 40 A 344 L CG 23.1 −6.6 41.2 41 A 344 L CD1 24.6 −6.7 40.9 38 A 344 L CD2 22.9 −6.4 42.7 39 A 344 L C 20.4 −4.2 39.8 42 A 344 L O 20.0 −3.2 40.5 42 A 345 I N 20.3 −4.1 38.5 43 A 345 I CA 19.9 −2.9 37.7 42 A 345 I CB 20.1 −3.1 36.2 40 A 345 I CG2 19.3 −2.0 35.5 39 A 345 I CG1 21.5 −3.0 35.9 40 A 345 I CD1 21.8 −3.1 34.4 39 A 345 I C 18.4 −2.7 38.0 44 A 345 I O 17.9 −1.6 38.3 43 A 346 F N 17.6 −3.8 38.0 48 A 346 F CA 16.2 −3.8 38.3 49 A 346 F CB 15.6 −5.2 38.3 50 A 346 F CG 14.1 −5.2 38.5 52 A 346 F CD1 13.2 −4.9 37.5 52 A 346 F CD2 13.6 −5.5 39.8 52 A 346 F CE1 11.9 −4.9 37.6 52 A 346 F CE2 12.2 −5.5 40.0 52 A 346 F CZ 11.3 −5.2 38.9 53 A 346 F C 16.0 −3.1 39.7 48 A 346 F O 15.1 −2.3 39.8 46 A 347 E N 16.8 −3.5 40.6 50 A 347 E CA 16.7 −3.0 42.0 53 A 347 E CB 17.7 −3.8 42.8 55 A 347 E CG 17.6 −3.6 44.3 59 A 347 E CD 18.7 −4.5 45.0 62 A 347 E OE1 18.6 −5.7 44.9 63 A 347 E OE2 19.5 −3.9 45.7 64 A 347 E C 17.1 −1.5 42.1 54 A 347 E O 16.2 −0.7 42.5 54 A 348 E N 18.2 −1.2 41.6 53 A 348 E CA 18.7 0.2 41.6 51 A 348 E CB 20.1 0.3 40.9 49 A 348 E CG 21.3 −0.2 41.7 47 A 348 E CD 21.6 0.7 42.9 46 A 348 E OE1 21.8 1.9 42.7 43 A 348 E OE2 21.6 0.2 44.0 48 A 348 E C 17.7 1.2 40.9 52 A 348 E O 17.8 2.4 41.2 53 A 349 T N 16.9 0.7 40.0 51 A 349 T CA 15.9 1.6 39.4 51 A 349 T CB 15.8 1.2 37.9 50 A 349 T OG1 15.2 −0.1 37.7 47 A 349 T CG2 17.1 1.3 37.2 51 A 349 T C 14.5 1.5 40.0 52 A 349 T O 13.6 2.2 39.6 52 A 350 A N 14.3 0.6 41.0 52 A 350 A CA 13.1 0.4 41.6 53 A 350 A CB 13.2 −0.6 42.7 53 A 350 A C 12.5 1.7 42.2 55 A 350 A O 11.4 2.1 42.0 54 A 351 R N 13.4 2.4 43.0 57 A 351 R CA 13.0 3.7 43.6 59 A 351 R CB 14.2 4.4 44.1 61 A 351 R CG 15.0 5.2 43.0 62 A 351 R CD 15.5 6.5 43.5 62 A 351 R NE 16.9 6.5 43.9 62 A 351 R CZ 17.5 7.5 44.5 62 A 351 R NH1 16.9 8.6 44.7 62 A 351 R NH2 18.8 7.4 44.8 61 A 351 R C 12.2 4.6 42.7 60 A 351 R O 11.3 5.4 43.1 61 A 352 F N 12.5 4.6 41.4 62 A 352 F CA 11.8 5.4 40.4 63 A 352 F CB 12.7 5.8 39.2 62 A 352 F CG 13.9 6.6 39.6 62 A 352 F CD1 13.7 8.0 39.8 61 A 352 F CD2 15.2 6.1 39.8 60 A 352 F CE1 14.8 8.8 40.2 60 A 352 F CE2 16.2 6.9 40.2 60 A 352 F CZ 16.1 8.3 40.3 59 A 352 F C 10.5 4.9 39.9 64 A 352 F O 9.8 5.6 39.1 63 A 353 Q N 10.2 3.7 40.3 66 A 353 Q CA 8.9 3.0 39.8 70 A 353 Q CB 8.8 1.6 40.3 69 A 353 Q CG 9.6 0.6 39.4 68 A 353 Q CD 8.9 0.5 38.1 69 A 353 Q OE1 9.0 1.4 37.3 69 A 353 Q NE2 8.3 −0.7 37.7 69 A 353 Q C 7.7 3.8 40.4 72 A 353 Q O 7.7 4.3 41.5 73 A 354 P N 6.6 3.9 39.5 75 A 354 P CD 6.5 3.3 38.2 75 A 354 P CA 5.4 4.6 39.9 77 A 354 P CB 4.4 4.2 38.8 77 A 354 P CG 5.3 4.1 37.6 77 A 354 P C 4.9 4.2 41.3 80 A 354 P O 4.8 3.1 41.7 80 A 355 G N 4.6 5.3 42.1 84 A 355 G CA 4.1 5.1 43.5 89 A 355 G C 5.0 4.3 44.4 92 A 355 G O 4.5 3.7 45.4 92 A 356 Y N 6.3 4.2 44.1 95 A

Example 15 Ah₆-ERK2 [Di-Phosphorlylated] Structure Determination

The crystal structure was solved using molecular replacement using the search models 2ERK from the PDB. Refinement was done using the program CNX.

Theoretical number of reflections 113961 Resolution Limits 30.0-1.97 Å Number of unobserved reflections 19851 (17.4%) Number of reflections in working set 89428 (78.5%) Number of reflections in test set 4682 (4.1%) Number of protein residues 1388 Number of solvent atoms 718 R-factor 0.249 R-free 0.298 RMSD bond length    0.014 Å RMSD bond angles 1.49°

Example 16 Preparation of Ah₆-ERK2 [Di-Thiophosphorlylated]

Di-thiophosphorylated ERK2 was prepared by incubation of 16 mg of 5 μM ERK2 with 200 nM MEK1P (active MEK1) and 50 μM ATPγS for 208 minutes, at 25° C. in 50 mM sodium Hepes Buffer, pH 7.5, 2.5 mM MgCl₂, 3 mM DTT, 4 mM Tris HCl, 2% (w/v) glycerol, 0.2 mM EDTA, and 0.05 M NaCl. The reaction was quenched with 25 mM EDTA. The product was dialyzed at 4° C. versus MonoQ buffer (25 mM Tris-Cl, pH 7.8 (rt), 0.05 M NaCl, 1 mM EDTA, 10% (v/v) glycerol, and 5 mM DTT) and applied to a MonoQ HR 10/10 column (Amersham/Pharmacia) at 4° C. The column was washed with 1 bed volume of MonoQ buffer and eluted with a linear 30 bed volume gradient between MonoQ Buffer and MonoQ Buffer with 0.5 M NaCl. The yield was 10 mg of di-thiophosphorylated ERA.

Pure di-thiophosphorylated ERK2 was prepared for crystallography by extensive dialysis versus 20 mM Tris-Cl, pH 7.5 (rt), 0.2 M NaCl, 0.03% sodium azide and 5 mM DTT at 4° C., centrifugation at 200,000×g for 40 minutes, and concentration to 11 mg/ml of protein on a YM10 membrane (Millipore).

Example 17 Crystallization of Ah₆-ERK2 [Di-Thiophosphorlylated]

The Ah₆-ERK2 [di-thiophosphortylated] was crystallized using a hanging-drop vapor diffusion method. The protein (0.5 μl; 10 mg/ml) in 20 mM Tris-HCl, pH 7.5, 0.20 M sodium chloride, 0.03% sodium azide, 5 mM DTT buffer was mixed with an equal volume of precipitant solution containing 10 mM sodium citrate, pH 5.8, 20% iso-propanol placed on the underside of a siliconized glass coverslip and sealed in close proximity to 1 ml of the precipitant solution. Crystallization plates were incubated at 4°; crystals grew over 4-30 days.

Example 18 Photomicrograph of Ah₆-ERK2 [Di-Thiophosphorlylated] Crystals

A photomicrograph of Ah₆-ERK2 [di-thiophosphorlylated crystals was taken (magnification about 200×). Rectangular rod crystals (0.02×0.2 mm) were observed.

Example 19 Crystallographic Analysis of Ah₆-ERK2 [Di-Thiophosphorylated]

Prior to data collection, crystals were washed with the reservoir solution of the crystallization setup and transferred into the same solution with 20% glycerol added. The crystals were then flash-cooled in a nitrogen stream at 95 K. X-ray diffraction was collected using a Rigaku generator equipped with a Raxis 4++ detector. Data were integrated and scaled using the HKL package.

Data Collection Statistics:

Resolution 30.0-2.35 Å No. of collected reflections 82289 No. of unique reflections (F >= 0) 21197 R-sym 11.3% Percent of theoretical (l/s >= 1) 99.7% Unit Cell a = 92.892 Å, b = 92.892 Å, c = 99.829 Å, α = β = 90° γ = 120° Space Group P3₂21 (number 154) Asymmetric unit 1 molecule

TABLE 3 Structural Coordinates of Ah₆-ERK2 [di-thiophosphorylated, SEQ ID NO: 5] Crystals The following table contains one line for each atom in one Thiophosphorylated Erk2 kinase tetramer. The columns are: 1) residue number, 2) l-letter amino acid code, 3) atom name, 4) x-coordinate, 5) y-coordinate, 6) z-coordinate, 7) B-factor, 8) Chain ID. Residues A183 and A185 (Amino Acid Code X and Z) are Thiophosphorylated. The coordinates are arranged in two side-by-side columns. 6 A CB 2.1 5.2 18.2 90 A 6 A C 0.2 5.6 19.8 90 A 6 A O 0.6 5.6 21.0 90 A 6 A N 1.7 7.4 19.2 90 A 6 A CA 1.1 6.2 18.7 90 A 7 A N −0.9 5.0 19.4 89 A 7 A CA −1.8 4.3 20.3 88 A 7 A CB −2.5 3.2 19.6 88 A 7 A C −1.1 3.9 21.6 86 A 7 A O −1.4 4.3 22.7 87 A 8 G N −0.2 3.0 21.4 84 A 8 G CA 0.6 2.4 22.5 81 A 8 G C 1.9 3.3 22.7 78 A 8 G O 1.8 4.4 23.1 78 A 9 P N 3.0 2.7 22.5 76 A 9 P CD 3.3 1.3 22.1 75 A 9 P CA 4.3 3.4 22.6 73 A 9 P CB 5.3 2.2 22.7 74 A 9 P CG 4.7 1.2 21.7 75 A 9 P C 4.6 4.3 21.5 71 A 9 P O 4.2 4.2 20.4 71 A 10 E N 5.4 5.4 21.8 69 A 10 E CA 5.7 6.4 20.8 66 A 10 E CB 6.2 7.7 21.5 67 A 10 E CG 5.2 8.2 22.5 67 A 10 E CD 5.7 9.5 23.2 67 A 10 E OE1 5.9 10.5 22.5 65 A 10 E OE2 5.8 9.5 24.4 66 A 10 E C 6.9 5.8 20.0 65 A 10 E O 7.7 5.0 20.5 64 A 11 M N 7.0 6.3 18.8 64 A 11 M CA 8.0 5.8 17.9 62 A 11 M CB 7.4 5.1 16.7 61 A 11 M CG 6.4 4.0 17.0 59 A 11 M SD 7.1 2.6 17.9 58 A 11 M CE 8.1 1.8 16.6 59 A 11 M C 9.0 6.8 17.4 61 A 11 M O 8.6 8.0 17.1 61 A 12 V N 10.3 6.5 17.3 61 A 12 V CA 11.3 7.4 16.8 60 A 12 V CB 12.1 8.0 17.9 60 A 12 V CG1 13.4 8.7 17.4 59 A 12 V CG2 11.3 8.9 18.7 59 A 12 V C 12.2 6.5 15.9 60 A 12 V O 12.8 5.6 16.4 61 A 13 R N 12.2 6.8 14.6 59 A 13 R CA 13.0 6.1 13.7 59 A 13 R CB 14.5 6.3 13.9 59 A 13 R CG 15.0 7.8 13.6 58 A 13 R CD 16.5 7.9 13.7 58 A 13 R NE 17.0 8.9 12.8 57 A 13 R CZ 18.3 8.9 12.4 59 A 13 R NH1 19.1 7.9 12.8 58 A 13 R NH2 18.7 9.8 11.5 58 A 13 R C 12.8 4.6 13.8 59 A 13 R O 13.7 3.8 14.0 59 A 14 G N 11.5 4.2 13.6 58 A 14 G CA 11.1 2.8 13.6 58 A 14 G C 11.4 2.1 14.9 58 A 14 G O 11.2 0.8 15.0 59 A 15 Q N 11.9 2.8 15.9 57 A 15 Q CA 12.2 2.1 17.2 55 A 15 Q CB 13.6 2.5 17.7 56 A 15 Q CG 14.7 1.9 17.0 58 A 15 Q CD 15.9 1.6 17.9 60 A 15 Q OE1 17.0 1.3 17.5 62 A 15 Q NE2 15.7 1.7 19.2 59 A 15 Q C 11.2 2.5 18.3 54 A 15 Q O 10.4 3.5 18.2 52 A 16 V N 11.1 1.6 19.3 52 A 16 V CA 10.2 1.9 20.4 52 A 16 V CB 9.7 0.6 21.1 52 A 16 V CG1 8.9 0.9 22.3 51 A 16 V CG2 8.9 −0.2 20.1 55 A 16 V C 10.9 2.7 21.5 51 A 16 V O 11.9 2.4 22.0 49 A 17 F N 10.3 3.9 21.7 51 A 17 F CA 10.8 4.8 22.7 50 A 17 F CB 11.1 6.2 22.1 49 A 17 F CG 12.4 6.8 22.6 48 A 17 F CD1 13.6 6.3 22.3 47 A 17 F CD2 12.4 7.8 23.5 48 A 17 F CE1 14.8 6.8 22.8 45 A 17 F CE2 13.5 8.4 24.1 48 A 17 F CZ 14.8 7.9 23.7 47 A 17 F C 9.6 5.0 23.7 50 A 17 F O 9.0 6.0 23.8 50 A 18 D N 9.3 3.8 24.4 50 A 18 D CA 8.2 3.7 25.3 50 A 18 D CB 7.9 2.3 25.5 49 A 18 D CG 6.6 2.1 26.3 52 A 18 D OD1 5.7 2.9 26.1 52 A 18 D OD2 6.5 1.1 27.0 53 A 18 D C 8.4 4.4 26.7 49 A 18 D O 8.6 3.7 27.7 49 A 19 V N 8.3 5.7 26.7 49 A 19 V CA 8.5 6.5 27.9 50 A 19 V CB 9.5 7.7 27.7 48 A 19 V CG1 10.9 7.2 27.5 46 A 19 V CG2 9.0 8.5 26.6 47 A 19 V C 7.2 7.0 28.5 51 A 19 V O 7.0 8.2 28.7 51 A 20 G N 6.3 6.0 28.8 51 A 20 G CA 5.0 6.4 29.3 50 A 20 G C 4.3 7.6 28.7 49 A 20 G O 4.6 8.0 27.6 48 A 21 P N 3.4 8.2 29.5 49 A 21 P CD 2.7 7.6 30.6 49 A 21 P CA 2.7 9.4 29.0 49 A 21 P CB 1.3 9.3 29.7 47 A 21 P CG 1.7 8.7 31.0 47 A 21 P C 3.4 10.7 29.4 48 A 21 P O 3.2 11.7 28.7 48 A 22 R N 4.1 10.7 30.5 48 A 22 R CA 4.8 11.9 31.0 48 A 22 R CB 5.6 11.5 32.2 48 A 22 R CG 6.4 12.7 32.9 48 A 22 R CD 7.1 12.3 34.1 47 A 22 R NE 8.0 13.3 34.6 47 A 22 R CZ 8.8 13.2 35.7 48 A 22 R NH1 8.9 12.0 36.3 46 A 22 R NH2 9.5 14.2 36.1 47 A 22 R C 5.8 12.5 30.0 49 A 22 R O 5.8 13.8 29.9 50 A 23 Y N 6.5 11.7 29.2 47 A 23 Y CA 7.4 12.3 28.2 46 A 23 Y CB 8.7 11.5 28.3 43 A 23 Y CG 9.3 11.6 29.7 39 A 23 Y CD1 9.9 12.8 30.2 39 A 23 Y CE1 10.4 12.9 31.5 38 A 23 Y CD2 9.2 10.6 30.6 40 A 23 Y CE2 9.8 10.6 31.9 37 A 23 Y CZ 10.3 11.8 32.3 38 A 23 Y OH 10.9 11.9 33.6 37 A 23 Y C 6.8 12.1 26.8 46 A 23 Y O 6.4 11.1 26.4 47 A 24 T N 6.8 13.2 26.1 48 A 24 T CA 6.2 13.2 24.7 51 A 24 T CB 4.8 13.7 24.7 51 A 24 T OG1 4.8 15.2 24.9 52 A 24 T CG2 4.0 13.1 25.8 49 A 24 T C 7.0 14.1 23.8 52 A 24 T O 8.2 14.4 24.0 55 A 25 N N 6.4 14.4 22.6 53 A 25 N CA 7.0 15.2 21.6 54 A 25 N CB 6.9 16.7 22.0 55 A 25 N CG 5.5 17.0 22.3 57 A 25 N OD1 4.6 16.9 21.5 56 A 25 N ND2 5.3 17.5 23.6 56 A 25 N C 8.5 14.9 21.4 56 A 25 N O 9.3 15.8 21.1 56 A 26 L N 8.8 13.6 21.5 57 A 26 L CA 10.2 13.1 21.3 57 A 26 L CB 10.2 11.6 21.1 56 A 26 L CG 10.2 10.7 22.4 57 A 26 L CD1 9.2 11.3 23.4 57 A 26 L CD2 9.8 9.3 22.0 57 A 26 L C 10.9 13.8 20.1 57 A 26 L O 10.2 14.2 19.2 58 A 27 S N 12.2 13.8 20.1 58 A 27 S CA 13.0 14.4 19.0 58 A 27 S CB 13.0 15.9 19.2 58 A 27 S OG 13.7 16.5 18.0 57 A 27 S C 14.4 13.8 19.0 58 A 27 S O 15.2 14.2 19.8 59 A 28 Y N 14.6 12.9 18.1 57 A 28 Y CA 15.9 12.2 17.9 57 A 28 Y CB 16.0 11.4 16.7 56 A 28 Y CG 17.2 10.7 16.4 55 A 28 Y CD1 17.5 9.5 17.1 56 A 28 Y CE1 18.7 8.8 16.9 55 A 28 Y CD2 18.2 11.1 15.5 56 A 28 Y CE2 19.4 10.5 15.3 56 A 28 Y CZ 19.6 9.3 16.0 56 A 28 Y OH 20.8 8.6 15.7 56 A 28 Y C 17.1 13.2 17.9 56 A 28 Y O 17.0 14.3 17.3 56 A 29 I N 18.2 12.8 18.6 55 A 29 I CA 19.4 13.7 18.6 54 A 29 I CB 19.6 14.4 19.9 55 A 29 I CG2 18.5 15.5 20.0 56 A 29 I CG1 19.5 13.5 21.1 55 A 29 I CD1 19.4 14.2 22.5 54 A 29 I C 20.7 12.9 18.3 53 A 29 I O 21.7 13.4 17.8 52 A 30 G N 20.6 11.6 18.5 52 A 30 G CA 21.8 10.7 18.2 51 A 30 G C 21.8 9.4 18.8 51 A 30 G O 21.0 9.0 19.7 50 A 31 E N 22.8 8.5 18.4 52 A 31 E CA 22.9 7.2 18.9 53 A 31 E CB 23.5 6.3 17.8 53 A 31 E CG 22.6 6.0 16.6 54 A 31 E CD 21.3 5.3 17.1 55 A 31 E OE1 21.4 4.3 17.7 55 A 31 E OE2 20.2 5.8 16.7 55 A 31 E C 23.9 7.2 20.1 54 A 31 E O 24.9 7.9 20.1 53 A 32 G N 23.6 6.3 21.1 54 A 32 G CA 24.4 6.2 22.3 54 A 32 G C 25.0 4.8 22.3 54 A 32 G O 24.7 4.0 21.4 55 A 33 A N 25.9 4.6 23.3 54 A 33 A CA 26.6 3.3 23.4 53 A 33 A CB 27.3 3.2 24.7 53 A 33 A C 25.7 2.1 23.2 53 A 33 A O 25.9 1.3 22.3 53 A 34 Y N 24.6 2.1 23.9 52 A 34 Y CA 23.7 0.9 23.8 52 A 34 Y CB 23.7 0.1 25.1 52 A 34 Y CG 25.0 0.0 25.8 53 A 34 Y CD1 26.1 −0.6 25.1 53 A 34 Y CE1 27.4 −0.7 25.6 54 A 34 Y CD2 25.3 0.5 27.0 52 A 34 Y CE2 26.5 0.4 27.6 53 A 34 Y CZ 27.6 −0.1 26.9 54 A 34 Y OH 28.9 −0.2 27.5 53 A 34 Y C 22.2 1.3 23.5 51 A 34 Y O 21.3 0.6 23.9 50 A 35 G N 22.0 2.3 22.7 49 A 35 G CA 20.7 2.8 22.3 49 A 35 G C 20.7 4.2 21.8 48 A 35 G O 21.7 4.9 21.8 50 A 36 M N 19.5 4.7 21.3 46 A 36 M CA 19.4 6.0 20.9 45 A 36 M CB 18.5 6.1 19.7 46 A 36 M CG 17.0 5.8 20.0 46 A 36 M SD 15.9 6.6 18.8 49 A 36 M CE 16.1 5.5 17.3 48 A 36 M C 19.0 7.0 21.9 44 A 36 M O 18.4 6.7 23.0 41 A 37 V N 19.4 8.3 21.7 44 A 37 V CA 19.1 9.4 22.6 45 A 37 V CB 20.5 10.1 23.1 45 A 37 V CG1 20.2 11.1 24.1 43 A 37 V CG2 21.4 9.0 23.6 44 A 37 V C 18.2 10.4 22.0 45 A 37 V O 18.4 10.8 20.9 43 A 38 C N 17.1 10.7 22.7 46 A 38 C CA 16.2 11.7 22.2 47 A 38 C CB 14.8 11.0 21.9 47 A 38 C SG 14.9 9.8 20.6 49 A 38 C C 15.9 12.8 23.3 47 A 38 C O 16.3 12.7 24.4 48 A 39 S N 15.2 13.9 22.8 48 A 39 S CA 14.9 14.9 23.8 49 A 39 S CB 15.4 16.3 23.2 48 A 39 S OG 14.9 16.6 22.0 47 A 39 S C 13.4 15.0 23.8 50 A 39 S O 12.7 15.2 22.8 51 A 40 A N 12.8 14.6 25.0 51 A 40 A CA 11.4 14.6 25.2 51 A 40 A CB 11.0 13.5 26.1 50 A 40 A C 11.0 15.9 25.8 54 A 40 A O 11.7 16.9 25.9 52 A 41 Y N 9.7 16.0 26.3 57 A 41 Y CA 9.1 17.1 26.9 60 A 41 Y CB 8.2 17.9 26.0 63 A 41 Y CG 7.4 19.0 26.7 66 A 41 Y CD1 8.0 20.2 26.9 67 A 41 Y CE1 7.4 21.2 27.6 68 A 41 Y CD2 6.1 18.8 27.2 67 A 41 Y CE2 5.5 19.8 27.9 69 A 41 Y CZ 6.1 21.0 28.1 69 A 41 Y OH 5.4 22.0 28.8 70 A 41 Y C 8.4 16.6 28.2 60 A 41 Y O 7.3 16.1 28.1 61 A 42 D N 9.0 16.8 29.3 60 A 42 D CA 8.4 16.4 30.5 60 A 42 D CB 9.3 16.6 31.8 59 A 42 D CG 8.9 15.8 33.0 59 A 42 D OD1 7.7 15.4 33.1 59 A 42 D OD2 9.8 15.5 33.8 58 A 42 D C 7.1 17.2 30.7 61 A 42 D O 7.1 18.4 30.6 62 A 43 N N 6.0 16.5 30.8 60 A 43 N CA 4.7 17.2 30.9 60 A 43 N CB 3.6 16.3 30.4 60 A 43 N CG 3.6 16.1 28.9 60 A 43 N OD1 3.5 17.0 28.2 60 A 43 N ND2 3.8 14.8 28.5 59 A 43 N C 4.5 17.5 32.4 60 A 43 N O 3.6 18.3 32.7 61 A 44 L N 5.3 17.0 33.3 60 A 44 L CA 5.2 17.3 34.7 59 A 44 L CB 5.8 16.1 35.5 57 A 44 L CG 6.0 16.3 37.0 57 A 44 L CD1 4.9 17.2 37.6 57 A 44 L CD2 6.2 15.0 37.7 55 A 44 L C 6.0 18.5 35.0 59 A 44 L O 5.5 19.5 35.6 60 A 45 N N 7.3 18.5 34.7 58 A 45 N CA 8.2 19.7 35.0 56 A 45 N CB 9.6 19.3 35.3 55 A 45 N CG 9.6 18.3 36.5 53 A 45 N OD1 8.9 18.4 37.5 53 A 45 N ND2 10.5 17.3 36.4 53 A 45 N C 8.2 20.6 33.8 56 A 45 N O 9.1 21.4 33.6 57 A 46 K N 7.2 20.5 32.9 56 A 46 K CA 7.1 21.3 31.7 57 A 46 K CB 6.2 22.5 31.9 58 A 46 K CG 4.8 22.2 32.4 60 A 46 K CD 4.7 21.8 33.8 60 A 46 K CE 3.3 21.7 34.3 60 A 46 K NZ 2.4 20.8 33.5 60 A 46 K C 8.4 21.7 31.0 57 A 46 K O 8.5 22.7 30.3 56 A 47 V N 9.5 20.9 31.1 55 A 47 V CA 10.7 21.2 30.5 54 A 47 V CB 11.8 21.5 31.6 54 A 47 V CG1 11.6 22.8 32.2 55 A 47 V CG2 11.9 20.3 32.6 54 A 47 V C 11.2 20.1 29.6 53 A 47 V O 11.0 18.9 29.9 53 A 48 R N 11.8 20.4 28.5 52 A 48 R CA 12.3 19.4 27.6 52 A 48 R CB 12.6 20.0 26.2 53 A 48 R CG 11.4 20.3 25.4 52 A 48 R CD 11.7 20.7 24.0 53 A 48 R NE 12.2 19.6 23.1 53 A 48 R CZ 11.6 18.5 22.8 54 A 48 R NH1 10.3 18.4 23.3 53 A 48 R NH2 12.1 17.6 22.1 53 A 48 R C 13.6 18.8 28.2 52 A 48 R O 14.5 19.6 28.4 53 A 49 V N 13.6 17.6 28.5 51 A 49 V CA 14.7 16.9 29.1 48 A 49 V CB 14.3 15.9 30.2 48 A 49 V CG1 13.7 16.7 31.4 48 A 49 V CG2 13.2 14.9 29.7 48 A 49 V C 15.4 16.1 28.0 47 A 49 V O 15.2 16.3 26.8 46 A 50 A N 16.3 15.2 28.4 45 A 50 A CA 17.1 14.4 27.5 42 A 50 A CB 18.5 14.8 27.5 42 A 50 A C 16.9 13.0 28.0 39 A 50 A O 16.9 12.7 29.2 38 A 51 I N 16.7 12.0 27.1 38 A 51 I CA 16.5 10.6 27.5 37 A 51 I CB 15.0 10.2 27.4 37 A 51 I CG2 14.8 8.8 27.9 34 A 51 I CG1 14.2 11.2 28.2 35 A 51 I CD1 12.7 10.9 28.1 38 A 51 I C 17.3 9.7 26.6 37 A 51 I O 17.4 9.9 25.4 37 A 52 K N 18.0 8.7 27.2 37 A 52 K CA 18.7 7.7 26.4 37 A 52 K CB 20.2 7.9 26.6 39 A 52 K CG 20.7 7.6 28.0 41 A 52 K CD 22.0 8.4 28.2 45 A 52 K CE 22.8 8.0 29.4 49 A 52 K NZ 23.7 6.8 29.1 50 A 52 K C 18.2 6.3 26.6 35 A 52 K O 18.0 5.9 27.8 32 A 53 K N 17.9 5.6 25.6 35 A 53 K CA 17.4 4.3 25.6 36 A 53 K CB 16.6 3.9 24.4 36 A 53 K CG 15.8 2.6 24.5 37 A 53 K CD 15.1 2.3 23.2 36 A 53 K CE 14.7 0.9 23.1 36 A 53 K NZ 14.2 0.6 21.7 35 A 53 K C 18.6 3.3 25.7 36 A 53 K O 19.5 3.4 24.9 35 A 54 I N 18.6 2.5 26.7 37 A 54 I CA 19.8 1.6 26.9 37 A 54 I CB 20.5 2.0 28.2 36 A 54 I CG2 21.8 1.1 28.4 34 A 54 I CG1 20.9 3.4 28.1 36 A 54 I CD1 21.6 4.0 29.4 38 A 54 I C 19.3 0.1 27.0 37 A 54 I O 18.5 −0.2 27.9 39 A 55 S N 19.8 −0.7 26.1 40 A 55 S CA 19.4 −2.1 26.0 43 A 55 S CB 18.8 −2.4 24.7 43 A 55 S OG 17.9 −1.3 24.3 41 A 55 S C 20.7 −2.9 26.1 44 A 55 S O 21.3 −3.3 25.1 46 A 56 P N 21.2 −3.1 27.4 45 A 56 P CD 20.8 −2.4 28.6 45 A 56 P CA 22.5 −3.8 27.6 45 A 56 P CB 23.1 −3.0 28.7 46 A 56 P CG 22.0 −2.7 29.6 45 A 56 P C 22.4 −5.3 28.1 47 A 56 P O 23.4 −6.0 27.9 48 A 57 F N 21.3 −5.7 28.6 48 A 57 F CA 21.1 −7.0 29.1 49 A 57 F CB 19.6 −7.2 29.4 49 A 57 F CG 19.1 −6.1 30.3 50 A 57 F CD1 19.6 −5.8 31.6 51 A 57 F CD2 18.1 −5.2 29.8 51 A 57 F CE1 19.1 −4.8 32.3 51 A 57 F CE2 17.7 −4.1 30.5 51 A 57 F CZ 18.2 −3.9 31.8 50 A 57 F C 21.6 −8.2 28.3 49 A 57 F O 21.6 −9.3 28.8 50 A 58 E N 22.1 −8.0 27.1 50 A 58 E CA 22.6 −9.1 26.3 51 A 58 E CB 22.5 −8.7 24.8 53 A 58 E CG 21.1 −8.4 24.3 56 A 58 E CD 20.2 −9.6 24.3 58 A 58 E OE1 20.4 −10.5 23.5 59 A 58 E OE2 19.2 −9.6 25.1 58 A 58 E C 24.1 −9.5 26.6 51 A 58 E O 24.4 −10.6 26.6 51 A 59 H N 24.9 −8.5 27.0 50 A 59 H CA 26.3 −8.7 27.3 49 A 59 H CB 27.2 −8.0 26.4 51 A 59 H CG 26.9 −8.2 24.9 54 A 59 H CD2 27.6 −8.8 24.0 54 A 59 H ND1 25.7 −7.8 24.3 54 A 59 H CE1 25.7 −8.1 23.1 55 A 59 H NE2 26.9 −8.8 22.8 56 A 59 H C 26.6 −8.3 28.8 48 A 59 H O 26.0 −7.4 29.3 48 A 60 Q N 27.5 −9.0 29.4 47 A 60 Q CA 27.9 −8.7 30.8 46 A 60 Q CB 28.9 −9.8 31.3 45 A 60 Q CG 29.6 −9.3 32.6 46 A 60 Q CD 30.9 −10.0 32.8 46 A 60 Q OE1 31.8 −10.0 32.0 48 A 60 Q NE2 31.1 −10.6 34.0 46 A 60 Q C 28.6 −7.3 30.9 46 A 60 Q O 28.3 −6.6 31.8 48 A 61 T N 29.5 −7.0 30.0 46 A 61 T CA 30.2 −5.8 30.1 47 A 61 T CB 31.4 −5.7 29.1 45 A 61 T OG1 31.0 −5.9 27.8 50 A 61 T CG2 32.4 −6.9 29.5 44 A 61 T C 29.3 −4.6 29.8 47 A 61 T O 29.5 −3.5 30.3 48 A 62 Y N 28.2 −4.8 29.0 46 A 62 Y CA 27.3 −3.8 28.8 46 A 62 Y CB 26.3 −4.3 27.7 49 A 62 Y CG 26.8 −4.1 26.3 51 A 62 Y CD1 28.2 −4.1 26.0 51 A 62 Y CE1 28.7 −4.0 24.7 52 A 62 Y CD2 26.0 −4.0 25.2 51 A 62 Y CE2 26.5 −3.9 23.9 51 A 62 Y CZ 27.8 −3.8 23.7 51 A 62 Y OH 28.3 −3.7 22.4 51 A 62 Y C 26.5 −3.6 30.1 45 A 62 Y O 26.2 −2.5 30.4 44 A 63 C N 26.2 −4.7 30.8 43 A 63 C CA 25.5 −4.6 32.1 41 A 63 C CB 25.1 −6.0 32.5 42 A 63 C SG 23.7 −6.7 31.6 41 A 63 C C 26.4 −4.0 33.2 40 A 63 C O 25.8 −3.1 33.9 39 A 64 Q N 27.6 −4.3 33.2 39 A 64 Q CA 28.6 −3.7 34.2 38 A 64 Q CB 30.0 −4.2 34.0 39 A 64 Q CG 30.3 −5.6 34.6 42 A 64 Q CD 31.8 −5.9 34.4 44 A 64 Q OE1 32.3 −5.9 33.2 45 A 64 Q NE2 32.5 −6.2 35.4 44 A 64 Q C 28.6 −2.2 34.2 37 A 64 Q O 28.4 −1.6 35.2 37 A 65 R N 28.7 −1.7 33.0 36 A 65 R CA 28.8 −0.3 32.7 37 A 65 R CB 29.3 0.0 31.3 36 A 65 R CG 30.7 −0.5 31.1 37 A 65 R CD 31.2 −0.4 29.7 38 A 65 R NE 32.6 −0.7 29.6 40 A 65 R CZ 33.3 −0.8 28.4 41 A 65 R NH1 32.7 −0.5 27.3 38 A 65 R NH2 34.6 −1.2 28.5 38 A 65 R C 27.5 0.5 33.0 37 A 65 R O 27.5 1.6 33.4 39 A 66 T N 26.4 −0.2 32.7 37 A 66 T CA 25.1 0.4 32.9 35 A 66 T CB 24.0 −0.5 32.3 35 A 66 T OG1 24.1 −0.5 30.9 35 A 66 T CG2 22.6 −0.0 32.7 33 A 66 T C 24.8 0.5 34.4 34 A 66 T O 24.3 1.6 34.9 35 A 67 L N 25.2 −0.5 35.2 32 A 67 L CA 25.0 −0.5 36.7 31 A 67 L CB 25.3 −1.9 37.2 30 A 67 L CG 24.6 −2.5 38.5 31 A 67 L CD1 25.6 −2.5 39.6 29 A 67 L CD2 23.4 −1.7 38.9 28 A 67 L C 25.9 0.5 37.3 32 A 67 L O 25.5 1.3 38.2 30 A 68 R N 27.2 0.6 36.8 31 A 68 R CA 28.1 1.5 37.3 28 A 68 R CB 29.5 1.4 36.6 24 A 68 R CG 30.3 0.2 37.2 23 A 68 R CD 31.5 −0.2 36.3 20 A 68 R NE 32.3 −1.3 36.8 18 A 68 R CZ 33.3 −1.9 36.2 19 A 68 R NH1 33.7 −1.4 35.0 17 A 68 R NH2 33.9 −2.9 36.8 19 A 68 R C 27.7 3.0 37.1 26 A 68 R O 27.6 3.7 38.1 25 A 69 E N 27.4 3.4 35.9 27 A 69 E CA 26.9 4.7 35.6 28 A 69 E CB 26.5 4.9 34.2 30 A 69 E CG 25.8 6.2 33.9 33 A 69 E CD 26.0 6.6 32.4 35 A 69 E OE1 25.6 5.8 31.5 36 A 69 E OE2 26.5 7.7 32.2 34 A 69 E C 25.8 5.1 36.5 29 A 69 E O 25.8 6.2 37.1 30 A 70 I N 24.8 4.2 36.7 26 A 70 I CA 23.6 4.4 37.5 25 A 70 I CB 22.6 3.3 37.3 25 A 70 I CG2 21.4 3.4 38.3 22 A 70 I CG1 22.1 3.2 35.9 22 A 70 I CD1 21.3 2.0 35.6 20 A 70 I C 23.9 4.6 39.0 25 A 70 I O 23.5 5.6 39.6 28 A 71 K N 24.6 3.6 39.6 25 A 71 K CA 24.9 3.7 41.0 28 A 71 K CB 25.7 2.5 41.5 30 A 71 K CG 24.9 1.2 41.4 33 A 71 K CD 25.6 −0.0 41.9 34 A 71 K CE 26.0 0.1 43.4 37 A 71 K NZ 26.6 −1.2 43.9 38 A 71 K C 25.7 5.0 41.3 29 A 71 K O 25.4 5.8 42.2 29 A 72 I N 26.7 5.2 40.5 27 A 72 I CA 27.5 6.4 40.6 26 A 72 I CB 28.7 6.4 39.6 26 A 72 I CG2 29.4 7.9 39.6 22 A 72 I CG1 29.7 5.4 40.0 22 A 72 I CD1 30.7 5.0 38.9 23 A 72 I C 26.7 7.7 40.5 25 A 72 I O 26.8 8.6 41.4 25 A 73 L N 26.1 7.9 39.3 24 A 73 L CA 25.3 9.1 39.0 26 A 73 L CB 24.8 9.1 37.6 25 A 73 L CG 25.4 10.1 36.7 25 A 73 L CD1 26.9 10.3 36.9 22 A 73 L CD2 25.1 9.8 35.2 22 A 73 L C 24.1 9.3 39.9 27 A 73 L O 23.6 10.4 40.1 29 A 74 L N 23.6 8.2 40.5 27 A 74 L CA 22.4 8.3 41.4 29 A 74 L CB 21.8 6.9 41.6 27 A 74 L CG 20.3 6.7 41.3 30 A 74 L CD1 19.8 7.7 40.2 24 A 74 L CD2 20.1 5.3 40.8 30 A 74 L C 22.9 8.8 42.8 29 A 74 L O 22.2 9.6 43.4 29 A 75 R N 24.1 8.5 43.1 30 A 75 R CA 24.7 9.0 44.4 31 A 75 R CB 25.8 8.0 44.9 34 A 75 R CG 26.3 8.4 46.3 38 A 75 R CD 27.3 7.5 46.9 40 A 75 R NE 26.7 6.2 47.2 42 A 75 R CZ 27.3 5.3 48.0 43 A 75 R NH1 28.4 5.5 48.6 44 A 75 R NH2 26.7 4.1 48.3 42 A 75 R C 25.3 10.4 44.3 30 A 75 R O 25.2 11.2 45.3 29 A 76 F N 25.9 10.7 43.2 27 A 76 F CA 26.6 12.0 43.0 26 A 76 F CB 27.3 12.0 41.7 23 A 76 F CG 28.7 11.4 41.8 22 A 76 F CD1 29.1 10.7 42.9 19 A 76 F CD2 29.5 11.4 40.7 21 A 76 F CE1 30.3 10.1 43.0 21 A 76 F CE2 30.8 10.8 40.8 22 A 76 F CZ 31.2 10.2 41.9 20 A 76 F C 25.6 13.2 43.0 26 A 76 F O 24.5 13.1 42.5 26 A 77 R N 26.0 14.3 43.6 28 A 77 R CA 25.2 15.5 43.7 29 A 77 R CB 24.6 15.6 45.1 34 A 77 R CG 25.6 15.7 46.2 42 A 77 R CD 25.4 14.7 47.4 48 A 77 R NE 26.6 14.0 47.7 53 A 77 R CZ 27.7 14.5 48.2 55 A 77 R NH1 27.8 15.8 48.5 57 A 77 R NH2 28.8 13.8 48.5 55 A 77 R C 26.1 16.8 43.5 26 A 77 R O 26.7 17.3 44.5 25 A 78 H N 26.3 17.2 42.3 24 A 78 H CA 27.2 18.3 42.0 22 A 78 H CB 28.7 17.8 41.8 19 A 78 H CG 29.7 18.8 41.7 21 A 78 H CD2 30.1 19.7 40.8 18 A 78 H ND1 30.5 19.1 42.8 21 A 78 H CE1 31.4 20.0 42.5 20 A 78 H NE2 31.1 20.4 41.3 22 A 78 H C 26.8 19.1 40.8 22 A 78 H O 26.3 18.6 39.8 21 A 79 E N 27.0 20.4 40.9 21 A 79 E CA 26.6 21.4 39.8 21 A 79 E CB 26.9 22.8 40.2 23 A 79 E CG 26.1 23.3 41.4 27 A 79 E CD 26.5 24.7 41.8 30 A 79 E OE1 25.7 25.4 42.4 32 A 79 E OE2 27.6 25.2 41.4 32 A 79 E C 27.3 21.1 38.5 22 A 79 E O 26.7 21.4 37.4 21 A 80 N N 28.5 20.5 38.5 21 A 80 N CA 29.2 20.2 37.3 21 A 80 N CB 30.7 20.7 37.4 19 A 80 N CG 30.8 22.2 37.8 21 A 80 N OD1 31.3 22.5 38.9 22 A 80 N ND2 30.2 23.1 37.0 15 A 80 N C 29.2 18.8 36.8 22 A 80 N O 30.0 18.3 36.0 22 A 81 I N 28.2 18.0 37.4 20 A 81 I CA 28.1 16.6 37.0 18 A 81 I CB 28.4 15.7 38.2 20 A 81 I CG2 28.2 14.2 37.8 15 A 81 I CG1 29.9 15.9 38.6 18 A 81 I CD1 30.4 15.0 39.7 18 A 81 I C 26.6 16.3 36.6 18 A 81 I O 25.7 16.5 37.5 15 A 82 I N 26.4 15.9 35.4 19 A 82 I CA 25.0 15.6 35.0 21 A 82 I CB 25.0 14.9 33.6 22 A 82 I CG2 25.5 13.5 33.6 20 A 82 I CG1 23.5 15.0 33.0 23 A 82 I CD1 22.9 16.4 33.0 23 A 82 I C 24.4 14.6 36.0 21 A 82 I O 25.1 13.7 36.6 22 A 83 G N 23.1 14.7 36.3 24 A 83 G CA 22.5 13.8 37.2 26 A 83 G C 21.3 13.0 36.5 29 A 83 G O 21.0 13.3 35.3 30 A 84 I N 20.8 12.0 37.1 31 A 84 I CA 19.6 11.3 36.6 31 A 84 I CB 19.8 9.8 36.8 32 A 84 I CG2 18.6 9.0 36.2 31 A 84 I CG1 21.1 9.3 36.2 29 A 84 I CD1 21.3 7.8 36.4 28 A 84 I C 18.4 11.8 37.2 32 A 84 I O 18.2 11.5 38.4 33 A 85 N N 17.5 12.4 36.5 34 A 85 N CA 16.2 12.9 37.1 36 A 85 N CB 15.7 14.1 36.3 35 A 85 N CG 16.8 15.0 35.8 37 A 85 N OD1 17.8 15.2 36.5 35 A 85 N ND2 16.6 15.6 34.6 37 A 85 N C 15.1 11.8 37.2 38 A 85 N O 14.2 12.0 38.0 39 A 86 D N 15.2 10.7 36.4 38 A 86 D CA 14.2 9.7 36.4 38 A 86 D CB 12.9 10.3 35.9 35 A 86 D CG 11.7 9.3 36.0 35 A 86 D OD1 11.7 8.4 36.8 33 A 86 D OD2 10.8 9.5 35.1 36 A 86 D C 14.7 8.5 35.6 39 A 86 D O 15.5 8.6 34.7 41 A 87 I N 14.1 7.3 35.8 39 A 87 I CA 14.4 6.1 35.1 40 A 87 I CB 15.4 5.2 35.9 38 A 87 I CG2 15.6 3.9 35.1 37 A 87 I CG1 16.8 6.0 36.0 37 A 87 I CD1 17.8 5.2 36.7 36 A 87 I C 13.1 5.3 34.8 42 A 87 I O 12.5 4.8 35.8 41 A 88 I N 12.8 5.1 33.6 43 A 88 I CA 11.7 4.3 33.1 44 A 88 I CB 10.9 5.0 32.0 44 A 88 I CG2 9.9 4.1 31.4 44 A 88 I CG1 10.3 6.3 32.5 43 A 88 I CD1 9.6 7.2 31.4 43 A 88 I C 12.1 2.9 32.7 45 A 88 I O 12.8 2.8 31.7 44 A 89 R N 11.5 1.9 33.3 46 A 89 R CA 11.8 0.5 32.9 47 A 89 R CB 13.1 −0.0 33.6 48 A 89 R CG 13.2 0.1 35.1 47 A 89 R CD 12.2 −0.9 35.8 48 A 89 R NE 12.6 −1.1 37.2 51 A 89 R CZ 11.8 −1.7 38.1 51 A 89 R NH1 10.7 −2.2 37.7 52 A 89 R NH2 12.3 −1.8 39.4 49 A 89 R C 10.6 −0.4 33.3 49 A 89 R O 9.8 −0.1 34.2 49 A 90 A N 10.4 −1.5 32.6 50 A 90 A CA 9.3 −2.4 32.8 51 A 90 A CB 9.6 −3.7 32.0 51 A 90 A C 9.0 −2.8 34.3 52 A 90 A O 9.9 −2.9 35.1 52 A 91 P N 7.7 −2.9 34.6 52 A 91 P CD 6.6 −2.7 33.6 53 A 91 P CA 7.2 −3.2 35.9 52 A 91 P CB 5.7 −3.3 35.7 52 A 91 P CG 5.4 −2.4 34.6 52 A 91 P C 7.8 −4.5 36.4 52 A 91 P O 8.0 −4.7 37.6 51 A 92 T N 8.0 −5.5 35.5 52 A 92 T CA 8.5 −6.8 35.9 55 A 92 T CB 7.5 −7.9 35.6 55 A 92 T OG1 7.5 −8.1 34.1 56 A 92 T CG2 6.1 −7.6 36.0 55 A 92 T C 9.8 −7.0 35.2 56 A 92 T O 9.9 −6.7 34.0 56 A 93 I N 10.8 −7.6 35.9 56 A 93 I CA 12.1 −7.9 35.3 57 A 93 I CB 12.9 −8.7 36.3 58 A 93 I CG2 12.3 −10.0 36.5 57 A 93 I CG1 14.4 −8.9 35.7 58 A 93 I CD1 15.4 −9.4 36.7 59 A 93 I C 12.1 −8.5 33.9 57 A 93 I O 12.8 −8.1 33.0 57 A 94 E N 11.3 −9.6 33.8 57 A 94 E CA 11.2 −10.3 32.5 56 A 94 E CB 10.1 −11.4 32.5 56 A 94 E CG 10.5 −12.6 33.3 56 A 94 E CD 10.6 −12.4 34.8 57 A 94 E OE1 9.7 −11.7 35.4 55 A 94 E OE2 11.5 −12.9 35.4 56 A 94 E C 10.8 −9.3 31.4 55 A 94 E O 11.3 −9.4 30.3 55 A 95 Q N 10.0 −8.3 31.7 56 A 95 Q CA 9.5 −7.4 30.7 56 A 95 Q CB 8.3 −6.7 31.1 58 A 95 Q CG 7.1 −7.6 31.4 60 A 95 Q CD 5.8 −6.8 31.8 60 A 95 Q OE1 5.2 −6.1 31.0 62 A 95 Q NE2 5.5 −6.9 33.1 60 A 95 Q C 10.6 −6.3 30.4 55 A 95 Q O 10.5 −5.5 29.5 57 A 96 M N 11.6 −6.2 31.3 53 A 96 M CA 12.7 −5.2 31.1 51 A 96 M CB 13.3 −4.9 32.5 50 A 96 M CG 14.4 −3.8 32.5 47 A 96 M SD 15.0 −3.5 34.1 44 A 96 M CE 16.0 −4.9 34.4 42 A 96 M C 13.7 −5.6 30.1 50 A 96 M O 14.6 −6.5 30.3 48 A 97 K N 13.7 −5.0 28.9 51 A 97 K CA 14.6 −5.2 27.9 52 A 97 K CB 13.9 −5.5 26.6 54 A 97 K CG 12.7 −6.5 26.7 56 A 97 K CD 13.3 −7.9 27.0 59 A 97 K CE 12.1 −8.9 27.1 60 A 97 K NZ 12.7 −10.3 27.3 61 A 97 K C 15.4 −3.9 27.7 51 A 97 K O 16.5 −3.9 27.2 52 A 98 D N 14.8 −2.8 28.1 49 A 98 D CA 15.4 −1.5 27.9 48 A 98 D CB 14.7 −0.8 26.8 49 A 98 D CG 14.5 −1.6 25.6 50 A 98 D OD1 15.5 −2.1 25.0 51 A 98 D OD2 13.3 −1.9 25.2 51 A 98 D C 15.2 −0.6 29.2 47 A 98 D O 14.4 −0.9 30.0 49 A 99 V N 16.1 0.4 29.2 46 A 99 V CA 16.0 1.3 30.3 43 A 99 V CB 17.2 1.0 31.3 43 A 99 V CG1 17.1 2.0 32.5 42 A 99 V CG2 17.1 −0.4 31.8 42 A 99 V C 16.2 2.7 29.8 42 A 99 V O 17.1 3.0 28.9 42 A 100 Y N 15.3 3.6 30.2 39 A 100 Y CA 15.4 5.0 29.7 38 A 100 Y CB 14.1 5.4 29.1 38 A 100 Y CG 13.5 4.6 28.0 37 A 100 Y CD1 12.9 3.3 28.3 37 A 100 Y CE1 12.4 2.5 27.3 37 A 100 Y CD2 13.6 4.9 26.7 37 A 100 Y CE2 13.2 4.2 25.6 38 A 100 Y CZ 12.6 2.9 25.9 38 A 100 Y OH 12.0 2.2 24.9 40 A 100 Y C 15.8 5.9 30.8 38 A 100 Y O 15.0 6.2 31.8 39 A 101 I N 17.0 6.5 30.7 36 A 101 I CA 17.5 7.4 31.7 34 A 101 I CB 19.0 7.2 32.0 34 A 101 I CG2 19.5 8.1 33.1 33 A 101 I CG1 19.2 5.7 32.4 35 A 101 I CD1 20.7 5.3 32.6 34 A 101 I C 17.2 8.8 31.3 34 A 101 I O 17.7 9.3 30.3 33 A 102 V N 16.5 9.5 32.1 34 A 102 V CA 16.2 10.9 31.9 35 A 102 V CB 14.7 11.3 32.4 37 A 102 V CG1 14.4 12.7 32.0 38 A 102 V CG2 13.7 10.4 31.8 37 A 102 V C 17.2 11.8 32.6 34 A 102 V O 17.5 11.6 33.7 35 A 103 Q N 17.7 12.8 31.8 32 A 103 Q CA 18.6 13.8 32.4 32 A 103 Q CB 20.1 13.3 32.0 30 A 103 Q CG 20.5 12.0 32.5 29 A 103 Q CD 21.9 11.6 32.1 29 A 103 Q OE1 22.2 11.5 30.9 29 A 103 Q NE2 22.8 11.5 33.1 33 A 103 Q C 18.3 15.1 31.8 33 A 103 Q O 17.5 15.3 30.9 33 A 104 D N 18.9 16.2 32.4 33 A 104 D CA 18.7 17.5 31.9 33 A 104 D CB 19.4 18.6 32.8 34 A 104 D CG 18.8 18.7 34.2 36 A 104 D OD1 17.6 18.7 34.3 37 A 104 D OD2 19.6 18.8 35.1 36 A 104 D C 19.2 17.7 30.5 34 A 104 D O 20.3 17.1 30.1 34 A 105 L N 18.5 18.4 29.7 34 A 105 L CA 18.8 18.7 28.3 33 A 105 L CB 17.6 18.9 27.5 32 A 105 L CG 17.7 19.4 26.1 33 A 105 L CD1 18.5 18.3 25.3 32 A 105 L CD2 16.4 19.7 25.4 33 A 105 L C 19.7 19.9 28.2 34 A 105 L O 19.2 21.0 28.4 35 A 106 M N 21.0 19.7 28.0 34 A 106 M CA 21.9 20.9 27.9 33 A 106 M CB 23.4 20.4 28.2 33 A 106 M CG 23.6 20.0 29.7 32 A 106 M SD 23.2 21.3 30.9 29 A 106 M CE 24.7 22.1 31.1 29 A 106 M C 21.9 21.4 26.4 34 A 106 M O 21.5 20.7 25.5 35 A 107 E N 22.3 22.7 26.3 36 A 107 E CA 22.2 23.4 25.0 35 A 107 E CB 22.5 24.8 25.3 39 A 107 E CG 21.9 25.8 24.3 46 A 107 E CD 21.1 26.9 25.0 50 A 107 E OE1 21.4 27.3 26.2 47 A 107 E OE2 20.0 27.3 24.5 53 A 107 E C 23.2 22.9 24.0 35 A 107 E O 22.9 22.8 22.8 35 A 108 T N 24.4 22.5 24.4 32 A 108 T CA 25.5 22.1 23.5 27 A 108 T CB 26.0 23.3 22.7 25 A 108 T OG1 26.8 22.9 21.6 25 A 108 T CG2 26.9 24.2 23.6 24 A 108 T C 26.6 21.4 24.3 27 A 108 T O 26.4 21.1 25.5 24 A 109 D N 27.7 21.2 23.7 24 A 109 D CA 28.9 20.6 24.4 25 A 109 D CB 28.9 19.0 24.1 25 A 109 D CG 29.2 18.6 22.7 25 A 109 D OD1 30.2 19.1 22.1 25 A 109 D OD2 28.4 17.8 22.1 21 A 109 D C 30.2 21.2 23.9 26 A 109 D O 30.1 22.0 22.9 28 A 110 L N 31.3 20.9 24.5 26 A 110 L CA 32.5 21.6 24.2 24 A 110 L CB 33.6 21.2 25.2 22 A 110 L CG 34.9 22.0 25.1 19 A 110 L CD1 34.7 23.5 25.1 18 A 110 L CD2 35.9 21.6 26.2 19 A 110 L C 33.0 21.2 22.8 25 A 110 L O 33.6 22.0 22.1 28 A 111 Y N 32.8 19.9 22.4 23 A 111 Y CA 33.2 19.4 21.1 24 A 111 Y CB 32.7 18.0 20.9 26 A 111 Y CG 32.9 17.4 19.5 31 A 111 Y CD1 34.2 17.0 19.1 31 A 111 Y CE1 34.4 16.5 17.8 33 A 111 Y CD2 31.9 17.4 18.6 34 A 111 Y CE2 32.1 16.9 17.3 35 A 111 Y CZ 33.3 16.4 16.9 37 A 111 Y OH 33.5 15.9 15.6 40 A 111 Y C 32.6 20.4 20.0 24 A 111 Y O 33.4 21.0 19.3 24 A 112 K N 31.3 20.5 20.0 23 A 112 K CA 30.7 21.3 19.0 26 A 112 K CB 29.1 21.2 19.1 28 A 112 K CG 28.6 19.8 18.6 31 A 112 K CD 27.1 19.8 18.6 35 A 112 K CE 26.5 19.5 19.9 36 A 112 K NZ 25.1 19.1 19.7 39 A 112 K C 31.1 22.8 19.1 27 A 112 K O 31.1 23.5 18.1 27 A 113 L N 31.3 23.3 20.3 28 A 113 L CA 31.7 24.7 20.5 29 A 113 L CB 31.7 25.0 22.0 28 A 113 L CG 31.4 26.4 22.5 32 A 113 L CD1 31.9 26.5 23.9 31 A 113 L CD2 32.2 27.4 21.6 34 A 113 L C 33.0 25.0 19.9 31 A 113 L O 33.1 26.0 19.1 30 A 114 L N 34.0 24.1 20.2 30 A 114 L CA 35.3 24.3 19.6 29 A 114 L CB 36.3 23.3 20.3 28 A 114 L CG 36.7 23.6 21.7 24 A 114 L CD1 37.6 22.5 22.2 20 A 114 L CD2 37.4 25.0 21.8 22 A 114 L C 35.4 24.2 18.1 31 A 114 L O 36.3 24.7 17.5 32 A 115 K N 34.4 23.5 17.6 34 A 115 K CA 34.3 23.2 16.2 36 A 115 K CB 33.5 22.0 15.9 36 A 115 K CG 33.5 21.4 14.6 42 A 115 K CD 32.8 20.0 14.5 46 A 115 K CE 31.3 20.2 14.9 48 A 115 K NZ 30.6 21.2 14.1 50 A 115 K C 33.8 24.4 15.4 38 A 115 K O 33.8 24.5 14.2 37 A 116 T N 33.3 25.4 16.1 38 A 116 T CA 32.7 26.6 15.5 39 A 116 T CB 31.2 26.5 15.5 40 A 116 T OG1 30.7 26.4 16.8 41 A 116 T CG2 30.8 25.2 14.7 39 A 116 T C 33.0 27.9 16.2 40 A 116 T O 32.5 28.9 15.8 41 A 117 Q N 33.9 27.9 17.2 40 A 117 Q CA 34.2 29.2 17.9 41 A 117 Q CB 33.1 29.4 18.9 44 A 117 Q CG 33.4 30.5 20.0 50 A 117 Q CD 33.1 31.9 19.5 55 A 117 Q OE1 32.4 32.1 18.5 57 A 117 Q NE2 33.6 32.9 20.2 57 A 117 Q C 35.6 29.1 18.6 39 A 117 Q O 36.0 28.1 19.2 37 A 118 H N 36.3 30.3 18.5 39 A 118 H CA 37.6 30.4 19.1 38 A 118 H CB 38.5 31.3 18.3 39 A 118 H CG 39.9 31.5 18.9 43 A 118 H CD2 41.1 31.0 18.7 44 A 118 H ND1 40.0 32.4 20.0 45 A 118 H CE1 41.3 32.3 20.4 44 A 118 H NE2 41.9 31.5 19.7 45 A 118 H C 37.3 31.1 20.5 37 A 118 H O 36.9 32.2 20.6 40 A 119 L N 37.6 30.4 21.6 33 A 119 L CA 37.4 30.8 22.9 31 A 119 L CB 37.4 29.7 23.9 26 A 119 L CG 36.4 28.5 23.6 23 A 119 L CD1 36.7 27.4 24.6 21 A 119 L CD2 35.0 29.0 23.7 22 A 119 L C 38.4 31.9 23.4 31 A 119 L O 39.6 31.8 23.1 31 A 120 S N 37.9 32.8 24.2 32 A 120 S CA 38.8 33.8 24.8 31 A 120 S CB 38.0 35.1 25.2 31 A 120 S OG 37.0 34.7 26.2 33 A 120 S C 39.4 33.2 26.1 31 A 120 S O 38.9 32.2 26.6 31 A 121 N N 40.4 33.9 26.6 29 A 121 N CA 41.1 33.3 27.8 30 A 121 N CB 42.2 34.3 28.1 30 A 121 N CG 43.1 33.7 29.3 30 A 121 N OD1 43.4 34.4 30.2 35 A 121 N ND2 43.4 32.4 29.1 28 A 121 N C 40.1 33.2 28.9 30 A 121 N O 40.2 32.3 29.7 28 A 122 D N 39.2 34.1 29.0 29 A 122 D CA 38.2 34.1 30.1 31 A 122 D CB 37.3 35.4 30.2 34 A 122 D CG 38.1 36.6 30.4 37 A 122 D OD1 39.0 36.6 31.3 38 A 122 D OD2 37.9 37.6 29.7 42 A 122 D C 37.3 32.9 30.1 30 A 122 D O 37.1 32.3 31.2 29 A 123 H N 36.8 32.5 28.9 29 A 123 H CA 36.0 31.3 28.8 28 A 123 H CB 35.4 31.2 27.4 30 A 123 H CG 34.2 32.1 27.2 34 A 123 H CD2 32.9 31.8 27.0 35 A 123 H ND1 34.3 33.5 27.2 38 A 123 H CE1 33.1 34.0 27.0 37 A 123 H NE2 32.2 33.0 26.9 37 A 123 H C 36.8 30.1 29.2 26 A 123 H O 36.4 29.3 30.0 28 A 124 I N 37.9 29.9 28.5 23 A 124 I CA 38.8 28.8 28.8 22 A 124 I CB 40.1 29.0 28.0 19 A 124 I CG2 41.1 27.9 28.5 21 A 124 I CG1 39.9 28.9 26.5 18 A 124 I CD1 41.1 29.3 25.7 14 A 124 I C 39.0 28.6 30.3 21 A 124 I O 38.8 27.6 30.8 20 A 125 C N 39.5 29.7 30.9 20 A 125 C CA 39.8 29.7 32.3 21 A 125 C CB 40.2 31.1 32.8 23 A 125 C SG 40.6 31.2 34.5 25 A 125 C C 38.6 29.3 33.1 22 A 125 C O 38.7 28.5 34.1 22 A 126 Y N 37.4 29.8 32.8 20 A 126 Y CA 36.2 29.4 33.5 20 A 126 Y CB 35.1 30.4 33.2 22 A 126 Y CG 33.8 30.1 33.9 23 A 126 Y CD1 33.7 29.8 35.3 25 A 126 Y CE1 32.5 29.6 35.9 26 A 126 Y CD2 32.5 30.2 33.2 25 A 126 Y CE2 31.3 30.0 33.9 26 A 126 Y CZ 31.4 29.7 35.2 26 A 126 Y OH 30.2 29.4 35.9 31 A 126 Y C 35.7 28.0 33.2 19 A 126 Y O 35.3 27.3 34.1 18 A 127 F N 35.9 27.5 32.0 18 A 127 F CA 35.5 26.2 31.6 18 A 127 F CB 35.6 26.0 30.1 18 A 127 F CG 34.4 26.5 29.3 21 A 127 F CD1 33.2 26.7 29.9 17 A 127 F CD2 34.6 26.9 27.9 17 A 127 F CE1 32.1 27.2 29.1 18 A 127 F CE2 33.5 27.4 27.2 19 A 127 F CZ 32.3 27.5 27.8 19 A 127 F C 36.4 25.2 32.3 16 A 127 F O 36.0 24.1 32.7 14 A 128 L N 37.7 25.6 32.4 16 A 128 L CA 38.7 24.7 33.0 17 A 128 L CB 40.1 25.2 32.8 17 A 128 L CG 41.1 24.3 33.4 18 A 128 L CD1 41.2 23.0 32.6 21 A 128 L CD2 42.5 25.0 33.4 21 A 128 L C 38.3 24.5 34.5 18 A 128 L O 38.4 23.4 35.0 16 A 129 Y N 38.0 25.7 35.1 18 A 129 Y CA 37.7 25.6 36.5 17 A 129 Y CB 37.2 27.0 37.0 17 A 129 Y CG 36.8 27.0 38.4 16 A 129 Y CD1 37.7 26.6 39.4 18 A 129 Y CE1 37.3 26.5 40.8 19 A 129 Y CD2 35.4 27.2 38.8 17 A 129 Y CE2 35.0 27.1 40.2 16 A 129 Y CZ 36.0 26.8 41.1 18 A 129 Y OH 35.7 26.6 42.5 15 A 129 Y C 36.6 24.6 36.8 19 A 129 Y O 36.7 23.7 37.6 18 A 130 Q N 35.5 24.8 36.1 19 A 130 Q CA 34.3 23.9 36.2 20 A 130 Q CB 33.2 24.3 35.3 22 A 130 Q CG 32.7 25.7 35.6 20 A 130 Q CD 31.5 26.1 34.8 23 A 130 Q OE1 30.4 25.7 35.1 25 A 130 Q NE2 31.7 26.9 33.8 22 A 130 Q C 34.6 22.4 36.0 19 A 130 Q O 34.1 21.5 36.6 21 A 131 I N 35.5 22.1 35.0 18 A 131 I CA 35.9 20.8 34.7 17 A 131 I CB 36.8 20.6 33.5 16 A 131 I CG2 37.3 19.2 33.4 18 A 131 I CG1 36.1 21.0 32.2 18 A 131 I CD1 37.1 21.3 31.0 13 A 131 I C 36.6 20.2 35.9 15 A 131 I O 36.3 19.0 36.3 13 A 132 L N 37.5 20.9 36.5 14 A 132 L CA 38.3 20.5 37.6 12 A 132 L CB 39.6 21.3 37.8 10 A 132 L CG 40.6 21.2 36.7 12 A 132 L CD1 41.7 22.2 36.9 8 A 132 L CD2 41.1 19.7 36.6 10 A 132 L C 37.5 20.5 38.9 10 A 132 L O 37.8 19.7 39.8 15 A 133 R N 36.5 21.4 39.0 13 A 133 R CA 35.7 21.4 40.2 11 A 133 R CB 34.7 22.6 40.1 12 A 133 R CG 33.9 22.9 41.4 12 A 133 R CD 33.2 24.2 41.3 14 A 133 R NE 32.2 24.5 42.4 17 A 133 R CZ 30.9 24.5 42.3 20 A 133 R NH1 30.4 24.2 41.1 21 A 133 R NH2 30.1 24.7 43.3 15 A 133 R C 34.9 20.1 40.2 12 A 133 R O 34.8 19.4 41.2 12 A 134 G N 34.3 19.8 39.0 13 A 134 G CA 33.5 18.6 38.9 14 A 134 G C 34.4 17.4 39.1 16 A 134 G O 34.0 16.4 39.8 15 A 135 L N 35.6 17.4 38.6 15 A 135 L CA 36.6 16.3 38.7 16 A 135 L CB 37.8 16.4 37.8 15 A 135 L CG 38.8 15.2 37.8 17 A 135 L CD1 38.0 14.0 37.2 17 A 135 L CD2 40.0 15.5 36.8 11 A 135 L C 37.0 16.1 40.2 16 A 135 L O 37.4 15.0 40.6 15 A 136 K N 37.1 17.2 40.9 15 A 136 K CA 37.5 17.2 42.3 14 A 136 K CB 37.6 18.6 42.8 15 A 136 K CG 37.8 18.7 44.3 14 A 136 K CD 37.9 20.1 44.8 15 A 136 K CE 37.9 20.2 46.3 14 A 136 K NZ 38.1 21.6 46.7 14 A 136 K C 36.5 16.3 43.1 15 A 136 K O 36.9 15.5 43.9 12 A 137 Y N 35.2 16.6 42.8 17 A 137 Y CA 34.2 15.9 43.5 17 A 137 Y CB 32.8 16.5 43.2 18 A 137 Y CG 31.6 15.7 43.7 20 A 137 Y CD1 31.1 16.1 45.0 20 A 137 Y CE1 30.0 15.4 45.5 19 A 137 Y CD2 31.1 14.6 43.1 19 A 137 Y CE2 30.0 13.9 43.6 21 A 137 Y CZ 29.5 14.3 44.8 22 A 137 Y OH 28.4 13.6 45.3 27 A 137 Y C 34.2 14.4 43.1 19 A 137 Y O 34.2 13.5 44.0 17 A 138 I N 34.4 14.1 41.8 19 A 138 I CA 34.4 12.7 41.3 20 A 138 I CB 34.7 12.7 39.8 19 A 138 I CG2 34.8 11.2 39.3 22 A 138 I CG1 33.6 13.4 39.0 18 A 138 I CD1 33.9 13.6 37.6 16 A 138 I C 35.6 11.9 42.0 21 A 138 I O 35.3 10.9 42.6 22 A 139 H N 36.8 12.5 42.0 20 A 139 H CA 37.9 11.9 42.6 21 A 139 H CB 39.2 12.7 42.3 20 A 139 H CG 39.7 12.4 40.9 21 A 139 H CD2 39.3 11.6 39.9 21 A 139 H ND1 40.9 12.9 40.5 21 A 139 H CE1 41.2 12.5 39.2 19 A 139 H NE2 40.2 11.7 38.9 25 A 139 H C 37.8 11.7 44.1 19 A 139 H O 38.4 10.8 44.7 19 A 140 S N 37.1 12.6 44.8 19 A 140 S CA 36.9 12.5 46.2 15 A 140 S CB 36.2 13.7 46.8 15 A 140 S OG 34.9 13.8 46.3 14 A 140 S C 36.1 11.3 46.5 17 A 140 S O 36.1 10.7 47.6 17 A 141 A N 35.3 10.8 45.6 17 A 141 A CA 34.4 9.7 45.7 18 A 141 A CB 33.1 9.9 44.9 16 A 141 A C 35.1 8.3 45.3 19 A 141 A O 34.5 7.3 45.3 23 A 142 N N 36.4 8.4 44.9 20 A 142 N CA 37.1 7.2 44.5 20 A 142 N CB 37.0 6.1 45.5 22 A 142 N CG 37.6 6.4 46.8 26 A 142 N OD1 38.7 7.1 46.9 25 A 142 N ND2 37.0 5.9 47.9 26 A 142 N C 36.7 6.7 43.1 19 A 142 N O 37.1 5.6 42.7 16 A 143 V N 36.1 7.6 42.4 16 A 143 V CA 35.6 7.3 41.0 16 A 143 V CB 34.2 7.8 40.7 17 A 143 V CG1 33.9 7.7 39.3 16 A 143 V CG2 33.2 7.1 41.6 16 A 143 V C 36.6 7.8 40.0 19 A 143 V O 37.2 8.9 40.2 17 A 144 L N 36.9 7.1 38.9 20 A 144 L CA 37.7 7.5 37.8 19 A 144 L CB 38.8 6.5 37.4 19 A 144 L CG 39.7 5.6 38.3 20 A 144 L CD1 41.0 5.4 37.5 14 A 144 L CD2 40.0 6.4 39.6 19 A 144 L C 36.7 7.6 36.7 20 A 144 L O 36.0 6.7 36.4 20 A 145 H N 36.7 8.8 36.0 19 A 145 H CA 35.7 8.9 34.9 17 A 145 H CB 35.6 10.4 34.5 15 A 145 H CG 34.6 10.6 33.4 16 A 145 H CD2 33.4 11.2 33.5 13 A 145 H ND1 34.9 10.3 32.1 16 A 145 H CE1 33.8 10.7 31.4 17 A 145 H NE2 32.9 11.2 32.2 15 A 145 H C 36.2 8.0 33.8 19 A 145 H O 35.4 7.2 33.3 18 A 146 R N 37.4 8.2 33.3 20 A 146 R CA 38.0 7.4 32.2 18 A 146 R CB 37.8 6.0 32.4 22 A 146 R CG 38.4 5.3 33.6 19 A 146 R CD 37.6 4.1 33.8 19 A 146 R NE 38.4 2.9 34.0 18 A 146 R CZ 37.9 1.7 34.1 21 A 146 R NH1 36.6 1.5 33.9 13 A 146 R NH2 38.7 0.7 34.2 21 A 146 R C 37.7 7.8 30.8 18 A 146 R O 38.2 7.2 29.9 20 A 147 D N 36.7 8.7 30.6 16 A 147 D CA 36.4 9.0 29.2 17 A 147 D CB 35.2 8.2 28.8 15 A 147 D CG 35.1 8.1 27.2 19 A 147 D OD1 36.2 8.5 26.6 14 A 147 D OD2 34.1 7.7 26.7 17 A 147 D C 36.2 10.5 29.0 18 A 147 D O 35.2 10.9 28.3 19 A 148 L N 37.0 11.3 29.7 16 A 148 L CA 36.9 12.7 29.6 16 A 148 L CB 37.8 13.4 30.7 16 A 148 L CG 37.1 13.9 32.0 17 A 148 L CD1 35.8 13.3 32.2 16 A 148 L CD2 38.0 13.7 33.1 13 A 148 L C 37.4 13.2 28.2 18 A 148 L O 38.5 12.8 27.8 17 A 149 K N 36.5 14.0 27.6 18 A 149 K CA 36.8 14.5 26.2 19 A 149 K CB 36.8 13.4 25.2 18 A 149 K CG 35.5 12.6 25.2 18 A 149 K CD 35.5 11.6 24.0 17 A 149 K CE 34.3 10.6 24.0 14 A 149 K NZ 34.3 9.9 22.7 19 A 149 K C 35.8 15.6 25.9 20 A 149 K O 34.7 15.7 26.5 22 A 150 P N 36.1 16.5 25.0 18 A 150 P CD 37.3 16.5 24.1 16 A 150 P CA 35.2 17.6 24.7 19 A 150 P CB 35.8 18.2 23.4 19 A 150 P CG 37.2 17.9 23.5 19 A 150 P C 33.7 17.3 24.6 19 A 150 P O 32.9 18.1 25.1 21 A 151 S N 33.3 16.2 23.9 20 A 151 S CA 31.9 15.9 23.7 20 A 151 S CB 31.7 14.8 22.6 21 A 151 S OG 32.2 13.6 23.0 29 A 151 S C 31.2 15.4 25.0 20 A 151 S O 30.0 15.2 25.0 21 A 152 N N 32.0 15.2 26.1 21 A 152 N CA 31.4 14.7 27.3 19 A 152 N CB 32.2 13.6 27.9 21 A 152 N CG 31.9 12.3 27.3 20 A 152 N OD1 30.9 12.1 26.6 24 A 152 N ND2 32.7 11.3 27.5 18 A 152 N C 31.3 15.9 28.3 19 A 152 N O 31.2 15.7 29.5 21 A 153 L N 31.5 17.1 27.8 21 A 153 L CA 31.4 18.3 28.6 21 A 153 L CB 32.7 19.1 28.4 20 A 153 L CG 34.0 18.3 28.9 21 A 153 L CD1 35.2 19.2 28.8 21 A 153 L CD2 33.8 17.9 30.4 19 A 153 L C 30.3 19.1 28.0 21 A 153 L O 30.4 19.8 27.0 23 A 154 L N 29.1 19.0 28.7 20 A 154 L CA 27.9 19.7 28.2 20 A 154 L CB 26.7 19.0 28.8 19 A 154 L CG 26.8 17.5 28.5 20 A 154 L CD1 25.6 16.7 29.1 18 A 154 L CD2 26.9 17.3 27.0 19 A 154 L C 27.9 21.2 28.7 20 A 154 L O 28.4 21.5 29.8 19 A 155 L N 27.4 22.1 27.8 21 A 155 L CA 27.3 23.5 28.1 25 A 155 L CB 28.3 24.2 27.3 25 A 155 L CG 29.9 24.3 27.4 24 A 155 L CD1 30.4 23.3 28.4 25 A 155 L CD2 30.5 24.1 26.1 16 A 155 L C 26.0 24.0 27.8 26 A 155 L O 25.1 23.4 27.2 24 A 156 N N 25.7 25.3 28.2 28 A 156 N CA 24.5 26.0 27.9 29 A 156 N CB 23.5 25.9 29.1 28 A 156 N CG 23.9 26.5 30.3 31 A 156 N OD1 24.7 27.5 30.3 33 A 156 N ND2 23.4 26.0 31.5 27 A 156 N C 24.9 27.4 27.7 30 A 156 N O 26.1 27.8 27.9 30 A 157 T N 24.0 28.2 27.2 32 A 157 T CA 24.2 29.6 26.8 33 A 157 T CB 22.8 30.3 26.6 36 A 157 T OG1 22.2 29.7 25.4 41 A 157 T CG2 23.0 31.8 26.2 36 A 157 T C 25.0 30.4 27.8 32 A 157 T O 25.8 31.3 27.5 33 A 158 T N 24.7 30.2 29.1 28 A 158 T CA 25.4 31.0 30.2 27 A 158 T CB 24.4 31.1 31.4 27 A 158 T OG1 23.8 29.9 31.7 31 A 158 T CG2 23.4 32.2 31.1 29 A 158 T C 26.7 30.4 30.7 26 A 158 T O 27.2 30.8 31.7 21 A 159 C N 27.3 29.5 29.9 26 A 159 C CA 28.6 28.9 30.2 25 A 159 C CB 29.6 30.0 30.5 27 A 159 C SG 30.0 31.1 29.1 29 A 159 C C 28.6 27.9 31.4 25 A 159 C O 29.6 27.6 31.9 28 A 160 D N 27.4 27.3 31.7 26 A 160 D CA 27.4 26.3 32.7 26 A 160 D CB 26.0 26.0 33.2 30 A 160 D CG 25.3 27.1 33.9 30 A 160 D OD1 25.9 27.5 35.0 32 A 160 D OD2 24.3 27.6 33.5 31 A 160 D C 28.0 25.1 32.1 25 A 160 D O 27.7 24.9 30.9 26 A 161 L N 28.8 24.3 32.8 21 A 161 L CA 29.4 23.1 32.2 19 A 161 L CB 30.9 23.4 32.1 18 A 161 L CG 31.7 22.2 31.5 17 A 161 L CD1 33.0 22.7 30.9 16 A 161 L CD2 31.9 21.2 32.6 13 A 161 L C 29.1 22.0 33.1 17 A 161 L O 29.1 22.1 34.4 15 A 162 K N 28.8 20.8 32.5 18 A 162 K CA 28.6 19.6 33.3 20 A 162 K CB 27.1 19.3 33.3 20 A 162 K CG 26.2 20.1 34.2 19 A 162 K CD 25.2 19.3 34.9 21 A 162 K CE 24.4 20.0 35.9 19 A 162 K NZ 23.4 20.9 35.2 19 A 162 K C 29.3 18.4 32.6 20 A 162 K O 29.2 18.2 31.4 19 A 163 I N 29.9 17.6 33.5 20 A 163 I CA 30.6 16.4 33.0 20 A 163 I CB 31.7 15.9 34.0 19 A 163 I CG2 32.3 14.6 33.6 16 A 163 I CG1 32.8 17.0 34.1 19 A 163 I CD1 33.8 16.7 35.2 19 A 163 I C 29.5 15.3 32.9 21 A 163 I O 28.8 15.0 33.9 22 A 164 C N 29.4 14.6 31.8 21 A 164 C CA 28.4 13.6 31.6 21 A 164 C CB 27.3 14.0 30.6 19 A 164 C SG 27.9 14.1 28.9 23 A 164 C C 29.1 12.3 31.1 19 A 164 C O 30.4 12.3 31.1 18 A 165 D N 28.3 11.3 30.8 23 A 165 D CA 28.8 10.0 30.2 25 A 165 D CB 29.4 10.3 28.8 26 A 165 D CG 29.6 9.0 28.0 32 A 165 D OD1 30.1 9.0 26.9 33 A 165 D OD2 29.3 7.9 28.6 32 A 165 D C 29.8 9.3 31.1 25 A 165 D O 31.0 9.3 30.9 26 A 166 F N 29.2 8.7 32.1 25 A 166 F CA 30.0 7.9 33.1 24 A 166 F CB 29.5 8.1 34.5 22 A 166 F CG 29.9 9.4 35.1 21 A 166 F CD1 29.4 10.6 34.6 20 A 166 F CD2 30.8 9.4 36.2 18 A 166 F CE1 29.8 11.8 35.2 19 A 166 F CE2 31.2 10.6 36.8 18 A 166 F CZ 30.7 11.9 36.3 19 A 166 F C 29.9 6.4 32.8 24 A 166 F O 30.0 5.6 33.6 23 A 167 G N 29.7 6.1 31.5 25 A 167 G CA 29.6 4.7 31.0 27 A 167 G C 30.9 4.0 31.3 28 A 167 G O 30.9 2.8 31.5 31 A 168 L N 32.0 4.6 31.2 27 A 168 L CA 33.3 4.0 31.4 27 A 168 L CB 34.3 4.4 30.4 30 A 168 L CG 35.6 3.6 30.1 37 A 168 L CD1 35.2 2.2 29.6 37 A 168 L CD2 36.4 4.3 29.0 39 A 168 L C 33.8 4.3 32.8 25 A 168 L O 34.9 3.7 33.2 24 A 169 A N 33.1 5.1 33.6 25 A 169 A CA 33.5 5.4 35.0 24 A 169 A CB 32.6 6.4 35.6 23 A 169 A C 33.6 4.1 35.9 25 A 169 A O 33.0 3.1 35.6 23 A 170 R N 34.4 4.2 36.9 25 A 170 R CA 34.6 3.1 37.8 26 A 170 R CB 35.6 2.1 37.2 29 A 170 R CG 36.1 1.0 38.1 33 A 170 R CD 37.5 0.6 37.6 34 A 170 R NE 37.7 −0.9 37.7 37 A 170 R CZ 37.9 −1.5 38.8 37 A 170 R NH1 37.9 −0.9 40.0 41 A 170 R NH2 38.1 −2.8 38.8 42 A 170 R C 35.1 3.5 39.2 26 A 170 R O 35.6 4.6 39.3 28 A 171 V N 34.9 2.7 40.2 26 A 171 V CA 35.3 2.9 41.5 24 A 171 V CB 34.3 2.4 42.6 22 A 171 V CG1 34.8 2.5 44.0 24 A 171 V CG2 33.0 3.2 42.5 21 A 171 V C 36.6 2.2 41.8 24 A 171 V O 36.8 1.0 41.4 20 A 172 A N 37.5 2.9 42.5 24 A 172 A CA 38.8 2.3 42.8 26 A 172 A CB 39.9 2.6 41.8 26 A 172 A C 39.2 2.7 44.2 28 A 172 A O 39.8 3.8 44.4 30 A 173 D N 38.9 1.9 45.2 28 A 173 D CA 39.1 2.2 46.6 30 A 173 D CB 38.5 1.2 47.5 31 A 173 D CG 38.3 1.6 48.9 32 A 173 D OD1 39.2 2.3 49.4 30 A 173 D OD2 37.4 1.2 49.5 34 A 173 D C 40.6 2.3 46.9 33 A 173 D O 41.3 1.3 46.8 33 A 174 P N 41.1 3.5 47.3 35 A 174 P CD 40.4 4.6 47.8 35 A 174 P CA 42.6 3.6 47.6 38 A 174 P CB 42.7 5.1 48.1 37 A 174 P CG 41.4 5.7 47.7 37 A 174 P C 43.1 2.6 48.6 40 A 174 P O 44.3 2.3 48.6 42 A 175 D N 42.2 2.1 49.5 41 A 175 D CA 42.6 1.2 50.6 43 A 175 D CB 41.5 1.0 51.6 42 A 175 D CG 41.3 2.3 52.4 43 A 175 D OD1 42.3 3.0 52.6 43 A 175 D OD2 40.2 2.4 52.9 42 A 175 D C 43.0 −0.2 50.0 44 A 175 D O 43.5 −1.1 50.7 45 A 176 H N 42.8 −0.4 48.7 44 A 176 H CA 43.1 −1.6 48.0 45 A 176 H CB 41.9 −2.4 47.6 45 A 176 H CG 41.1 −3.0 48.7 47 A 176 H CD2 40.3 −2.4 49.6 49 A 176 H ND1 41.0 −4.3 48.9 48 A 176 H CE1 40.2 −4.5 49.9 49 A 176 H NE2 39.8 −3.4 50.4 50 A 176 H C 44.1 −1.4 46.9 45 A 176 H O 43.8 −0.6 46.0 46 A 177 D N 45.2 −2.2 46.8 45 A 177 D CA 46.1 −2.1 45.7 45 A 177 D CB 47.4 −3.0 46.0 48 A 177 D CG 48.2 −3.2 44.8 50 A 177 D OD1 48.6 −2.2 44.1 51 A 177 D OD2 48.4 −4.4 44.5 51 A 177 D C 45.4 −2.6 44.5 44 A 177 D O 45.0 −3.8 44.4 43 A 178 H N 45.2 −1.8 43.5 40 A 178 H CA 44.6 −2.2 42.3 38 A 178 H CB 43.6 −1.0 41.8 37 A 178 H CG 42.3 −1.0 42.5 36 A 178 H CD2 41.1 −1.4 42.1 33 A 178 H ND1 42.2 −0.5 43.8 36 A 178 H CE1 40.9 −0.7 44.1 36 A 178 H NE2 40.2 −1.2 43.1 34 A 178 H C 45.5 −2.6 41.2 35 A 178 H O 45.0 −2.8 40.1 36 A 179 T N 46.8 −2.7 41.5 34 A 179 T CA 47.7 −3.1 40.5 35 A 179 T CB 49.1 −3.4 41.1 36 A 179 T OG1 49.5 −2.3 41.9 37 A 179 T CG2 50.2 −3.6 40.0 35 A 179 T C 47.2 −4.4 39.8 35 A 179 T O 47.0 −5.4 40.5 35 A 180 G N 47.1 −4.4 38.5 34 A 180 G CA 46.7 −5.5 37.7 33 A 180 G C 45.2 −5.7 37.7 35 A 180 G O 44.7 −6.7 37.1 36 A 181 F N 44.4 −4.8 38.2 35 A 181 F CA 42.9 −5.0 38.2 37 A 181 F CB 42.4 −4.9 39.7 40 A 181 F CG 42.9 −6.0 40.6 43 A 181 F CD1 42.9 −7.3 40.2 45 A 181 F CD2 43.4 −5.6 41.8 43 A 181 F CE1 43.4 −8.3 41.1 45 A 181 F CE2 43.9 −6.5 42.7 43 A 181 F CZ 43.9 −7.9 42.4 46 A 181 F C 42.0 −4.1 37.4 35 A 181 F O 40.8 −4.3 37.3 37 A 182 L N 42.6 −3.1 36.7 34 A 182 L CA 41.8 −2.2 35.9 33 A 182 L CB 42.3 −0.8 36.0 34 A 182 L CG 42.5 −0.3 37.4 34 A 182 L CD1 43.1 1.1 37.4 34 A 182 L CD2 41.2 −0.3 38.2 33 A 182 L C 41.6 −2.6 34.4 33 A 182 L O 42.5 −3.2 33.9 34 A 183 X N 40.5 −2.2 33.8 33 A 183 X CA 40.2 −2.5 32.5 30 A 183 X CB 38.9 −2.0 32.0 31 A 183 X OG1 37.9 −2.8 32.8 33 A 183 X CG2 38.6 −2.3 30.6 26 A 183 X C 41.3 −1.9 31.6 30 A 183 X O 41.7 −0.8 31.8 28 A 183 X S 37.5 −2.3 34.2 32 A 183 X P 36.9 −3.9 35.2 37 A 183 X O1 37.0 −3.6 36.8 40 A 183 X O2 35.5 −4.3 34.9 39 A 183 X O3 37.9 −5.1 34.9 41 A 184 E N 41.8 −2.7 30.7 30 A 184 E CA 42.9 −2.3 29.8 33 A 184 E CB 43.5 −3.5 29.1 33 A 184 E CG 44.9 −3.4 28.7 39 A 184 E CD 45.5 −4.6 28.2 41 A 184 E OE1 45.3 −5.7 28.9 41 A 184 E OE2 46.2 −4.6 27.2 45 A 184 E C 42.7 −1.2 28.8 33 A 184 E O 43.5 −0.1 28.8 37 A 185 Z N 41.8 −1.3 27.9 30 A 185 Z CA 41.5 −0.4 26.8 29 A 185 Z CB 41.0 −1.3 25.6 29 A 185 Z CG 41.0 −0.6 24.2 26 A 185 Z CD1 42.1 −0.2 23.5 27 A 185 Z CE1 42.0 0.4 22.2 24 A 185 Z CD2 39.7 −0.4 23.6 26 A 185 Z CE2 39.6 0.2 22.3 26 A 185 Z CZ 40.8 0.5 21.6 25 A 185 Z OH 40.6 1.0 20.3 27 A 185 Z C 40.5 0.7 27.1 30 A 185 Z O 39.4 0.7 26.6 31 A 185 Z S 41.0 2.5 20.0 30 A 185 Z P 43.0 2.4 19.5 26 A 185 Z O1 43.6 3.9 19.5 38 A 185 Z O2 43.2 1.8 18.1 38 A 185 Z O3 43.8 1.6 20.6 38 A 186 V N 40.9 1.6 27.9 29 A 186 V CA 40.0 2.7 28.4 26 A 186 V CB 40.0 2.8 29.9 29 A 186 V CG1 39.5 1.5 30.5 29 A 186 V CG2 41.4 3.1 30.4 29 A 186 V C 40.4 4.1 27.8 25 A 186 V O 41.4 4.4 27.3 18 A 187 A N 39.4 5.0 27.9 24 A 187 A CA 39.5 6.4 27.4 23 A 187 A CB 40.8 7.0 28.0 23 A 187 A C 39.5 6.4 25.9 23 A 187 A O 39.8 5.4 25.3 25 A 188 T N 39.1 7.6 25.3 22 A 188 T CA 39.1 7.7 23.9 20 A 188 T CB 38.2 8.9 23.5 21 A 188 T OG1 36.8 8.5 23.9 21 A 188 T CG2 38.2 9.1 22.0 18 A 188 T C 40.6 8.0 23.5 21 A 188 T O 41.2 8.9 24.1 19 A 189 R N 41.0 7.3 22.5 20 A 189 R CA 42.4 7.4 22.0 20 A 189 R CB 42.5 6.9 20.5 21 A 189 R CG 44.0 6.7 20.1 21 A 189 R CD 44.1 6.6 18.6 24 A 189 R NE 43.2 5.6 18.0 24 A 189 R CZ 42.7 5.7 16.8 25 A 189 R NH1 42.9 6.8 16.1 20 A 189 R NH2 41.8 4.8 16.4 23 A 189 R C 43.1 8.7 22.1 19 A 189 R O 44.1 8.8 22.8 18 A 190 W N 42.6 9.8 21.5 18 A 190 W CA 43.3 11.0 21.5 19 A 190 W CB 42.6 12.1 20.7 17 A 190 W CG 42.4 11.8 19.3 20 A 190 W CD2 41.6 12.5 18.3 18 A 190 W CE2 41.8 11.9 17.1 19 A 190 W CE3 40.7 13.6 18.4 22 A 190 W CD1 43.1 10.9 18.6 19 A 190 W NE1 42.7 10.9 17.2 19 A 190 W CZ2 41.1 12.4 15.9 18 A 190 W CZ3 40.0 14.0 17.3 21 A 190 W CH2 40.2 13.4 16.0 21 A 190 W C 43.5 11.6 23.0 17 A 190 W O 44.5 12.3 23.2 19 A 191 Y N 42.7 11.1 23.9 17 A 191 Y CA 42.7 11.6 25.3 16 A 191 Y CB 41.3 12.1 25.7 15 A 191 Y CG 40.7 13.1 24.7 19 A 191 Y CD1 40.0 12.6 23.6 20 A 191 Y CE1 39.6 13.5 22.6 19 A 191 Y CD2 41.0 14.4 24.9 20 A 191 Y CE2 40.6 15.3 23.9 16 A 191 Y CZ 39.9 14.9 22.8 20 A 191 Y OH 39.6 15.7 21.7 18 A 191 Y C 43.3 10.5 26.3 15 A 191 Y O 43.2 10.7 27.5 14 A 192 R N 43.9 9.5 25.7 15 A 192 R CA 44.5 8.4 26.5 15 A 192 R CB 44.5 7.2 25.5 18 A 192 R CG 44.6 5.8 26.2 20 A 192 R CD 43.6 4.9 25.6 22 A 192 R NE 43.9 4.4 24.2 26 A 192 R CZ 43.1 3.9 23.4 25 A 192 R NH1 41.8 3.8 23.7 20 A 192 R NH2 43.5 3.5 22.2 22 A 192 R C 45.8 8.7 27.0 14 A 192 R O 46.8 9.1 26.3 17 A 193 A N 46.0 8.6 28.4 13 A 193 A CA 47.3 8.8 29.0 13 A 193 A CB 47.1 8.8 30.5 15 A 193 A C 48.3 7.8 28.6 16 A 193 A O 47.9 6.7 28.3 12 A 194 P N 49.6 8.2 28.6 16 A 194 P CD 50.2 9.4 29.2 12 A 194 P CA 50.6 7.2 28.2 16 A 194 P CB 51.9 8.0 28.5 15 A 194 P CG 51.5 9.4 28.5 15 A 194 P C 50.6 5.9 29.0 18 A 194 P O 50.8 4.8 28.5 18 A 195 E N 50.4 6.0 30.3 17 A 195 E CA 50.4 4.9 31.2 18 A 195 E CB 50.3 5.3 32.7 16 A 195 E CG 49.0 5.9 33.1 15 A 195 E CD 49.1 7.4 33.1 18 A 195 E OE1 49.9 8.0 32.5 21 A 195 E OE2 48.2 8.0 33.8 20 A 195 E C 49.3 3.8 30.9 19 A 195 E O 49.5 2.6 31.2 21 A 196 I N 48.2 4.2 30.2 20 A 196 I CA 47.2 3.3 29.9 21 A 196 I CB 46.0 4.0 29.2 23 A 196 I CG2 45.1 3.0 28.5 22 A 196 I CG1 45.2 4.7 30.4 23 A 196 I CD1 44.2 5.7 29.9 22 A 196 I C 47.8 2.3 28.8 23 A 196 I O 47.4 1.1 28.8 24 A 197 M N 48.8 2.8 28.1 25 A 197 M CA 49.5 2.0 27.1 22 A 197 M CB 50.1 2.8 25.9 24 A 197 M CG 49.1 3.1 24.8 28 A 197 M SD 48.1 4.6 25.0 32 A 197 M CE 49.3 5.8 24.5 29 A 197 M C 50.7 1.3 27.7 23 A 197 M O 51.1 0.2 27.3 21 A 198 L N 51.4 2.0 28.7 24 A 198 L CA 52.6 1.4 29.3 25 A 198 L CB 53.6 2.6 29.5 26 A 198 L CG 54.4 3.2 28.4 28 A 198 L CD1 54.5 2.3 27.2 24 A 198 L CD2 53.8 4.5 28.0 27 A 198 L C 52.5 0.6 30.6 24 A 198 L O 53.4 −0.1 30.9 25 A 199 N N 51.4 0.8 31.3 24 A 199 N CA 51.1 0.1 32.5 24 A 199 N CB 51.4 1.0 33.7 24 A 199 N CG 51.3 0.3 35.1 25 A 199 N OD1 51.3 1.0 36.1 25 A 199 N ND2 51.3 −1.0 35.0 23 A 199 N C 49.6 −0.3 32.5 27 A 199 N O 48.8 −0.0 33.4 27 A 200 S N 49.2 −0.8 31.3 29 A 200 S CA 47.9 −1.2 30.9 31 A 200 S CB 47.9 −2.3 29.9 33 A 200 S OG 48.5 −3.5 30.4 35 A 200 S C 46.9 −1.5 32.0 30 A 200 S O 45.7 −1.2 31.9 31 A 201 K N 47.3 −2.2 33.1 27 A 201 K CA 46.4 −2.6 34.1 28 A 201 K CB 46.2 −4.1 34.2 28 A 201 K CG 45.9 −4.7 32.8 29 A 201 K CD 45.0 −6.0 33.0 32 A 201 K CE 43.7 −5.7 33.6 35 A 201 K NZ 42.8 −6.9 33.8 36 A 201 K C 46.6 −2.0 35.5 26 A 201 K O 46.0 −2.4 36.5 24 A 202 G N 47.6 −1.1 35.6 23 A 202 G CA 47.9 −0.5 36.9 23 A 202 G C 47.9 1.0 36.9 24 A 202 G O 48.5 1.6 37.7 24 A 203 Y N 47.1 1.6 36.0 25 A 203 Y CA 47.0 3.1 35.9 24 A 203 Y CB 46.4 3.5 34.6 22 A 203 Y CG 45.1 2.9 34.3 21 A 203 Y CD1 43.9 3.5 34.8 19 A 203 Y CE1 42.7 3.0 34.5 14 A 203 Y CD2 45.0 1.8 33.4 18 A 203 Y CE2 43.7 1.3 33.2 13 A 203 Y CZ 42.6 1.8 33.7 15 A 203 Y OH 41.3 1.3 33.5 16 A 203 Y C 46.1 3.5 37.1 25 A 203 Y O 45.5 2.7 37.8 25 A 204 T N 46.1 4.8 37.3 24 A 204 T CA 45.2 5.4 38.4 20 A 204 T CB 46.1 6.0 39.5 22 A 204 T OG1 46.8 7.1 39.0 21 A 204 T CG2 47.1 5.0 40.1 21 A 204 T C 44.3 6.5 37.9 21 A 204 T O 44.3 6.7 36.7 20 A 205 K N 43.7 7.1 38.8 21 A 205 K CA 42.8 8.3 38.6 22 A 205 K CB 42.3 8.8 39.9 26 A 205 K CG 43.4 9.5 40.7 29 A 205 K CD 43.1 9.5 42.2 33 A 205 K CE 41.8 10.2 42.6 34 A 205 K NZ 41.4 9.9 44.0 36 A 205 K C 43.5 9.4 37.8 20 A 205 K O 42.8 10.2 37.2 20 A 206 S N 44.8 9.5 37.9 20 A 206 S CA 45.4 10.6 37.2 20 A 206 S CB 46.9 10.8 37.6 23 A 206 S OG 47.8 9.8 37.1 27 A 206 S C 45.3 10.6 35.7 19 A 206 S O 45.7 11.6 35.0 21 A 207 I N 44.8 9.5 35.1 16 A 207 I CA 44.6 9.5 33.7 17 A 207 I CB 44.2 8.1 33.1 17 A 207 I CG2 45.1 7.0 33.6 15 A 207 I CG1 42.7 7.8 33.6 20 A 207 I CD1 42.2 6.4 33.1 19 A 207 I C 43.5 10.5 33.3 17 A 207 I O 43.4 11.0 32.2 19 A 208 D N 42.7 10.8 34.3 17 A 208 D CA 41.6 11.8 34.1 16 A 208 D CB 40.6 11.8 35.2 16 A 208 D CG 39.6 10.6 35.2 16 A 208 D OD1 39.3 10.2 34.1 12 A 208 D OD2 39.3 10.1 36.3 19 A 208 D C 42.2 13.2 34.0 17 A 208 D O 41.8 14.0 33.2 17 A 209 I N 43.3 13.4 34.8 15 A 209 I CA 44.0 14.7 34.7 16 A 209 I CB 45.0 14.8 35.9 16 A 209 I CG2 45.9 16.1 35.6 17 A 209 I CG1 44.4 14.9 37.2 16 A 209 I CD1 43.6 16.2 37.5 18 A 209 I C 44.7 14.9 33.4 16 A 209 I O 44.7 16.0 32.8 17 A 210 W N 45.2 13.8 32.9 16 A 210 W CA 45.9 13.8 31.6 16 A 210 W CB 46.4 12.4 31.2 16 A 210 W CG 47.0 12.4 29.9 14 A 210 W CD2 48.4 12.7 29.5 11 A 210 W CE2 48.4 12.6 28.1 13 A 210 W CE3 49.5 13.0 30.2 13 A 210 W CD1 46.3 12.2 28.7 14 A 210 W NE1 47.2 12.3 27.6 13 A 210 W CZ2 49.6 12.8 27.4 15 A 210 W CZ3 50.7 13.2 29.6 13 A 210 W CH2 50.8 13.1 28.2 14 A 210 W C 44.9 14.2 30.5 16 A 210 W O 45.2 15.0 29.6 14 A 211 S N 43.7 13.7 30.6 17 A 211 S CA 42.6 14.0 29.7 17 A 211 S CB 41.4 13.2 30.0 17 A 211 S OG 41.6 11.8 29.7 14 A 211 S C 42.3 15.5 29.7 17 A 211 S O 42.2 16.1 28.7 18 A 212 V N 42.1 16.0 30.9 15 A 212 V CA 41.7 17.4 31.1 16 A 212 V CB 41.6 17.8 32.5 17 A 212 V CG1 41.4 19.4 32.6 17 A 212 V CG2 40.5 17.1 33.2 15 A 212 V C 42.9 18.2 30.4 19 A 212 V O 42.6 19.3 29.8 17 A 213 G N 44.1 17.7 30.5 20 A 213 G CA 45.2 18.3 29.9 19 A 213 G C 45.0 18.4 28.4 19 A 213 G O 45.2 19.5 27.8 23 A 214 C N 44.6 17.3 27.8 17 A 214 C CA 44.4 17.3 26.3 17 A 214 C CB 44.0 15.9 25.8 16 A 214 C SG 45.2 14.7 26.1 16 A 214 C C 43.3 18.3 26.0 17 A 214 C O 43.3 19.0 25.0 18 A 215 I N 42.3 18.4 26.9 20 A 215 I CA 41.1 19.3 26.6 19 A 215 I CB 40.0 18.9 27.6 16 A 215 I CG2 38.9 20.0 27.6 12 A 215 I CG1 39.4 17.6 27.3 13 A 215 I CD1 38.6 17.0 28.4 14 A 215 I C 41.5 20.7 26.8 20 A 215 I O 41.0 21.6 26.0 22 A 216 L N 42.4 21.1 27.7 20 A 216 L CA 42.8 22.4 27.8 21 A 216 L CB 43.9 22.5 29.0 20 A 216 L CG 44.0 23.9 29.7 20 A 216 L CD1 45.5 24.0 30.1 20 A 216 L CD2 43.6 25.1 28.9 15 A 216 L C 43.5 22.8 26.5 22 A 216 L O 43.2 23.9 25.9 23 A 217 A N 44.4 22.0 26.0 22 A 217 A CA 45.2 22.3 24.8 21 A 217 A CB 46.1 21.1 24.5 22 A 217 A C 44.2 22.5 23.6 22 A 217 A O 44.4 23.3 22.8 22 A 218 E N 43.1 21.7 23.6 21 A 218 E CA 42.1 21.9 22.5 22 A 218 E CB 41.1 20.7 22.5 20 A 218 E CG 40.8 20.3 21.1 23 A 218 E CD 40.1 18.9 21.0 22 A 218 E OE1 40.7 17.9 21.6 20 A 218 E OE2 39.1 18.8 20.4 24 A 218 E C 41.4 23.2 22.6 22 A 218 E O 41.1 23.9 21.6 23 A 219 M N 41.1 23.7 23.9 21 A 219 M CA 40.4 25.0 24.1 22 A 219 M CB 40.0 25.1 25.6 19 A 219 M CG 38.9 24.2 26.0 22 A 219 M SD 38.1 24.7 27.6 17 A 219 M CE 39.2 24.0 28.8 18 A 219 M C 41.3 26.1 23.7 21 A 219 M O 40.9 27.2 23.3 23 A 220 L N 42.6 25.9 23.8 22 A 220 L CA 43.6 26.9 23.4 22 A 220 L CB 44.9 26.6 24.1 19 A 220 L CG 45.0 26.8 25.7 16 A 220 L CD1 46.2 26.1 26.2 13 A 220 L CD2 45.0 28.3 26.0 16 A 220 L C 43.9 27.0 21.9 21 A 220 L O 44.3 28.1 21.5 22 A 221 S N 43.6 26.0 21.2 21 A 221 S CA 43.9 26.1 19.7 22 A 221 S CB 45.2 25.4 19.5 26 A 221 S OG 45.1 24.0 19.7 29 A 221 S C 42.8 25.4 18.8 23 A 221 S O 43.0 25.4 17.6 25 A 222 N N 41.7 24.9 19.4 21 A 222 N CA 40.7 24.3 18.6 23 A 222 N CB 40.1 25.3 17.6 21 A 222 N CG 39.4 26.4 18.4 22 A 222 N OD1 40.1 27.4 18.9 20 A 222 N ND2 38.1 26.4 18.5 22 A 222 N C 41.2 23.1 17.7 22 A 222 N O 40.8 22.9 16.6 22 A 223 R N 42.2 22.4 18.3 23 A 223 R CA 42.7 21.3 17.5 25 A 223 R CB 43.9 21.8 16.7 30 A 223 R CG 44.2 21.0 15.4 37 A 223 R CD 45.6 21.3 14.9 42 A 223 R NE 46.6 20.5 15.7 47 A 223 R CZ 46.7 19.1 15.6 48 A 223 R NH1 45.9 18.5 14.8 48 A 223 R NH2 47.6 18.5 16.4 44 A 223 R C 43.2 20.2 18.5 22 A 223 R O 43.8 20.6 19.6 22 A 224 P N 42.9 18.9 18.2 20 A 224 P CD 42.1 18.3 17.2 19 A 224 P CA 43.4 17.9 19.2 16 A 224 P CB 42.8 16.6 18.8 13 A 224 P CG 42.6 16.9 17.2 22 A 224 P C 44.9 18.0 19.2 14 A 224 P O 45.5 18.1 18.1 13 A 225 I N 45.5 17.9 20.3 12 A 225 I CA 47.0 18.0 20.4 14 A 225 I CB 47.4 18.5 21.9 16 A 225 I CG2 46.9 17.5 22.9 16 A 225 I CG1 48.9 18.8 22.0 19 A 225 I CD1 49.3 19.9 21.2 23 A 225 I C 47.7 16.6 20.1 16 A 225 I O 48.8 16.6 19.5 15 A 226 F N 47.1 15.5 20.4 16 A 226 F CA 47.6 14.2 20.1 13 A 226 F CB 47.9 13.5 21.4 14 A 226 F CG 48.8 14.2 22.4 14 A 226 F CD1 50.0 14.9 22.0 15 A 226 F CD2 48.4 14.3 23.7 13 A 226 F CE1 50.7 15.5 22.9 14 A 226 F CE2 49.1 15.0 24.6 14 A 226 F CZ 50.3 15.6 24.3 10 A 226 F C 46.7 13.4 19.3 15 A 226 F O 46.1 12.4 19.7 13 A 227 P N 46.5 13.7 18.0 15 A 227 P CD 47.1 14.9 17.3 14 A 227 P CA 45.6 12.9 17.1 17 A 227 P CB 45.3 14.0 16.0 14 A 227 P CG 46.5 14.7 15.8 14 A 227 P C 46.1 11.6 16.6 19 A 227 P O 46.3 11.5 15.3 20 A 228 G N 46.4 10.7 17.4 18 A 228 G CA 46.9 9.4 17.0 19 A 228 G C 45.9 8.7 16.1 20 A 228 G O 44.7 8.8 16.3 21 A 229 K N 46.4 7.9 15.2 20 A 229 K CA 45.5 7.2 14.2 22 A 229 K CB 46.2 7.3 12.8 24 A 229 K CG 46.4 8.7 12.4 28 A 229 K CD 47.3 8.8 11.2 34 A 229 K CE 47.4 10.2 10.6 34 A 229 K NZ 48.3 10.3 9.5 35 A 229 K C 45.2 5.7 14.6 21 A 229 K O 44.2 5.2 14.2 23 A 230 H N 46.1 5.1 15.4 21 A 230 H CA 45.9 3.8 15.8 21 A 230 H CB 46.7 2.8 14.9 21 A 230 H CG 46.3 2.9 13.5 25 A 230 H CD2 46.9 3.4 12.4 24 A 230 H ND1 45.0 2.4 13.0 26 A 230 H CE1 44.9 2.7 11.7 26 A 230 H NE2 46.1 3.3 11.3 24 A 230 H C 46.4 3.7 17.2 19 A 230 H O 47.0 4.7 17.8 20 A 231 Y N 46.3 2.5 17.9 21 A 231 Y CA 46.7 2.3 19.2 20 A 231 Y CB 46.6 0.8 19.6 18 A 231 Y CG 46.8 0.5 21.1 21 A 231 Y CD1 46.0 1.0 22.0 19 A 231 Y CE1 46.1 0.8 23.4 22 A 231 Y CD2 47.9 −0.3 21.5 23 A 231 Y CE2 48.0 −0.6 22.8 22 A 231 Y CZ 47.2 −0.0 23.8 21 A 231 Y OH 47.3 −0.4 25.1 24 A 231 Y C 48.1 2.8 19.6 19 A 231 Y O 48.2 3.8 20.4 15 A 232 L N 49.1 2.3 19.0 19 A 232 L CA 50.5 2.7 19.3 20 A 232 L CB 51.5 1.6 18.7 20 A 232 L CG 51.3 0.2 19.3 22 A 232 L CD1 52.4 −0.7 18.7 23 A 232 L CD2 51.5 0.2 20.8 21 A 232 L C 50.8 4.0 18.7 22 A 232 L O 51.7 4.8 19.3 19 A 233 D N 50.2 4.4 17.6 22 A 233 D CA 50.5 5.7 17.0 22 A 233 D CB 49.7 5.9 15.7 22 A 233 D CG 50.0 7.1 14.9 25 A 233 D OD1 51.2 7.3 14.6 25 A 233 D OD2 49.1 8.0 14.7 27 A 233 D C 50.2 6.8 17.9 21 A 233 D O 50.8 7.9 17.9 22 A 234 Q N 49.3 6.6 18.8 20 A 234 Q CA 48.9 7.6 19.8 20 A 234 Q CB 47.7 7.0 20.7 21 A 234 Q CG 47.2 7.9 21.8 23 A 234 Q CD 46.7 9.2 21.2 24 A 234 Q OE1 46.0 9.2 20.1 26 A 234 Q NE2 46.9 10.4 21.9 22 A 234 Q C 50.1 8.0 20.7 20 A 234 Q O 50.3 9.1 20.9 21 A 235 L N 50.8 7.0 21.1 20 A 235 L CA 52.0 7.2 21.9 20 A 235 L CB 52.6 5.9 22.4 19 A 235 L CG 53.8 5.9 23.3 20 A 235 L CD1 53.5 6.7 24.6 19 A 235 L CD2 54.1 4.4 23.7 19 A 235 L C 53.0 8.1 21.2 20 A 235 L O 53.7 8.9 21.8 19 A 236 N N 53.1 7.9 19.9 19 A 236 N CA 54.1 8.6 19.1 20 A 236 N CB 54.3 8.1 17.7 24 A 236 N CG 55.0 6.8 17.7 27 A 236 N OD1 56.1 6.6 18.4 29 A 236 N ND2 54.6 5.8 16.9 28 A 236 N C 53.8 10.1 19.0 19 A 236 N O 54.7 11.0 19.1 21 A 237 H N 52.5 10.4 18.9 17 A 237 H CA 52.1 11.8 18.9 15 A 237 H CB 50.6 11.9 18.5 13 A 237 H CG 50.3 11.6 17.1 13 A 237 H CD2 50.1 10.4 16.5 13 A 237 H ND1 50.2 12.6 16.1 14 A 237 H CE1 50.0 12.0 15.0 10 A 237 H NE2 50.0 10.7 15.1 16 A 237 H C 52.3 12.5 20.2 13 A 237 H O 52.6 13.7 20.3 18 A 238 I N 52.3 11.7 21.3 12 A 238 I CA 52.5 12.3 22.6 13 A 238 I CB 52.1 11.2 23.7 11 A 238 I CG2 52.6 11.7 25.1 8 A 238 I CG1 50.6 11.1 23.6 11 A 238 I CD1 50.0 10.1 24.6 9 A 238 I C 54.0 12.5 22.7 13 A 238 I O 54.4 13.7 23.1 13 A 239 L N 54.9 11.6 22.4 15 A 239 L CA 56.3 11.8 22.4 17 A 239 L CB 57.1 10.5 22.1 16 A 239 L CG 56.8 9.4 23.1 19 A 239 L CD1 57.7 8.2 22.9 18 A 239 L CD2 56.9 10.0 24.5 18 A 239 L C 56.7 12.9 21.4 17 A 239 L O 57.7 13.5 21.6 16 A 240 G N 55.9 13.1 20.4 18 A 240 G CA 56.1 14.1 19.4 19 A 240 G C 56.1 15.5 20.0 21 A 240 G O 56.7 16.4 19.5 20 A 241 I N 55.4 15.6 21.2 20 A 241 I CA 55.3 16.9 21.9 19 A 241 I CB 53.9 17.2 22.3 20 A 241 I CG2 53.8 18.5 23.1 19 A 241 I CG1 53.0 17.4 21.0 21 A 241 I CD1 53.5 18.6 20.2 21 A 241 I C 56.2 16.9 23.1 19 A 241 I O 57.0 17.9 23.3 18 A 242 L N 56.1 15.9 24.0 19 A 242 L CA 56.9 15.9 25.2 19 A 242 L CB 56.3 14.9 26.2 19 A 242 L CG 54.9 15.1 26.7 23 A 242 L CD1 54.7 14.3 27.9 19 A 242 L CD2 54.6 16.6 26.9 21 A 242 L C 58.4 15.5 25.0 19 A 242 L O 59.3 15.8 25.8 17 A 243 G N 58.6 14.8 23.9 18 A 243 G CA 60.0 14.3 23.6 18 A 243 G C 60.1 13.0 24.3 20 A 243 G O 59.1 12.6 25.0 19 A 244 S N 61.2 12.3 24.1 20 A 244 S CA 61.4 11.0 24.8 23 A 244 S CB 62.7 10.4 24.4 22 A 244 S OG 62.7 10.1 23.0 26 A 244 S C 61.3 11.1 26.3 22 A 244 S O 61.7 12.2 26.9 21 A 245 P N 60.9 10.1 27.0 24 A 245 P CD 60.4 8.8 26.6 23 A 245 P CA 60.9 10.3 28.5 25 A 245 P CB 60.1 9.0 29.0 24 A 245 P CG 59.4 8.5 27.7 27 A 245 P C 62.3 10.3 29.0 25 A 245 P O 63.2 9.8 28.4 25 A 246 S N 62.5 10.9 30.2 28 A 246 S CA 63.8 11.0 30.8 29 A 246 S CB 63.8 11.9 32.0 27 A 246 S OG 63.0 11.3 33.1 26 A 246 S C 64.1 9.6 31.2 32 A 246 S O 63.2 8.7 31.4 31 A 247 Q N 65.4 9.3 31.3 36 A 247 Q CA 65.9 7.9 31.7 40 A 247 Q CB 67.4 7.9 31.9 42 A 247 Q CG 68.0 6.6 31.9 47 A 247 Q CD 67.5 5.7 33.1 51 A 247 Q OE1 67.5 6.1 34.2 53 A 247 Q NE2 67.2 4.5 32.8 52 A 247 Q C 65.1 7.5 33.0 39 A 247 Q O 64.7 6.4 33.2 37 A 248 E N 65.0 8.5 33.9 40 A 248 E CA 64.3 8.3 35.2 41 A 248 E CB 64.4 9.5 36.1 43 A 248 E CG 63.5 9.6 37.3 48 A 248 E CD 63.8 10.8 38.2 52 A 248 E OE1 64.7 10.7 39.1 53 A 248 E OE2 63.1 11.8 38.0 53 A 248 E C 62.8 7.9 35.0 40 A 248 E O 62.3 7.0 35.7 40 A 249 D N 62.1 8.5 34.1 36 A 249 D CA 60.7 8.2 33.9 35 A 249 D CB 60.0 9.2 33.0 32 A 249 D CG 60.0 10.6 33.6 32 A 249 D OD1 59.8 10.7 34.8 31 A 249 D OD2 60.1 11.6 32.9 34 A 249 D C 60.6 6.8 33.2 34 A 249 D O 59.6 6.1 33.5 34 A 250 L N 61.5 6.5 32.4 34 A 250 L CA 61.6 5.2 31.6 36 A 250 L CB 62.8 5.2 30.7 35 A 250 L CG 62.6 4.9 29.2 38 A 250 L CD1 61.9 3.6 29.0 40 A 250 L CD2 61.7 6.0 28.6 40 A 250 L C 61.7 4.1 32.6 36 A 250 L O 61.0 3.1 32.5 36 A 251 N N 62.5 4.3 33.7 36 A 251 N CA 62.7 3.3 34.7 37 A 251 N CB 63.9 3.6 35.5 38 A 251 N CG 65.2 3.5 34.7 40 A 251 N OD1 66.3 4.0 35.2 41 A 251 N ND2 65.1 3.0 33.5 38 A 251 N C 61.5 3.0 35.6 38 A 251 N O 61.5 2.1 36.4 39 A 252 C N 60.5 3.9 35.6 35 A 252 C CA 59.3 3.8 36.4 34 A 252 C CB 58.6 5.1 36.6 33 A 252 C SG 59.4 6.2 37.7 31 A 252 C C 58.4 2.8 35.7 34 A 252 C O 57.4 2.2 36.3 32 A 253 I N 58.6 2.5 34.4 35 A 253 I CA 57.8 1.5 33.6 34 A 253 I CB 58.1 1.7 32.1 33 A 253 I CG2 57.3 0.6 31.4 32 A 253 I CG1 57.7 3.1 31.7 31 A 253 I CD1 56.3 3.5 31.9 28 A 253 I C 58.3 0.2 34.1 36 A 253 I O 59.4 −0.2 33.8 36 A 254 I N 57.4 −0.6 34.7 37 A 254 I CA 57.7 −1.9 35.2 39 A 254 I CB 56.8 −2.3 36.4 40 A 254 I CG2 57.2 −3.7 36.9 38 A 254 I CG1 57.0 −1.2 37.5 41 A 254 I CD1 55.9 −1.3 38.5 44 A 254 I C 57.6 −3.0 34.1 41 A 254 I O 58.4 −3.8 33.9 42 A 255 N N 56.4 −2.9 33.4 40 A 255 N CA 56.2 −3.9 32.3 39 A 255 N CB 54.9 −3.5 31.5 40 A 255 N CG 54.6 −4.5 30.4 41 A 255 N OD1 54.0 −5.6 30.6 41 A 255 N ND2 55.0 −4.2 29.2 40 A 255 N C 57.4 −3.9 31.3 39 A 255 N O 57.6 −2.8 30.7 38 A 256 L N 58.1 −5.0 31.2 37 A 256 L CA 59.3 −5.0 30.4 38 A 256 L CB 60.1 −6.3 30.7 39 A 256 L CG 61.2 −6.1 31.7 40 A 256 L CD1 60.8 −5.2 32.8 38 A 256 L CD2 61.7 −7.4 32.2 39 A 256 L C 59.0 −5.0 28.9 37 A 256 L O 59.9 −4.5 28.1 37 A 257 K N 57.8 −5.4 28.4 35 A 257 K CA 57.5 −5.3 27.0 36 A 257 K CB 56.2 −6.0 26.6 38 A 257 K CG 56.1 −7.3 27.5 48 A 257 K CD 57.3 −8.3 27.4 51 A 257 K CE 57.1 −9.4 28.4 54 A 257 K NZ 55.9 −10.3 28.1 54 A 257 K C 57.3 −3.8 26.7 34 A 257 K O 57.7 −3.3 25.6 35 A 258 A N 56.7 −3.1 27.6 31 A 258 A CA 56.5 −1.6 27.5 28 A 258 A CB 55.5 −1.2 28.5 27 A 258 A C 57.8 −0.9 27.6 28 A 258 A O 58.1 −0.1 26.8 26 A 259 R N 58.6 −1.3 28.6 30 A 259 R CA 59.8 −0.6 28.8 30 A 259 R CB 60.6 −1.2 30.0 32 A 259 R CG 61.6 −0.3 30.5 40 A 259 R CD 62.8 −1.0 31.3 46 A 259 R NE 62.9 −0.5 32.7 50 A 259 R CZ 62.2 −1.0 33.7 52 A 259 R NH1 61.2 −1.9 33.4 53 A 259 R NH2 62.4 −0.5 34.9 53 A 259 R C 60.7 −0.8 27.6 28 A 259 R O 61.1 0.2 27.0 28 A 260 N N 60.9 −2.0 27.1 28 A 260 N CA 61.7 −2.3 26.0 28 A 260 N CB 61.9 −3.8 25.8 30 A 260 N CG 62.8 −4.4 26.9 30 A 260 N OD1 63.8 −3.9 27.2 31 A 260 N ND2 62.3 −5.6 27.4 31 A 260 N C 61.2 −1.7 24.7 29 A 260 N O 61.9 −1.3 23.8 29 A 261 Y N 59.9 −1.5 24.6 28 A 261 Y CA 59.3 −0.8 23.4 29 A 261 Y CB 57.8 −0.9 23.5 27 A 261 Y CG 57.1 −0.1 22.4 27 A 261 Y CD1 57.2 −0.6 21.0 26 A 261 Y CE1 56.6 0.2 20.0 27 A 261 Y CD2 56.5 1.1 22.6 28 A 261 Y CE2 55.9 1.8 21.6 24 A 261 Y CZ 55.9 1.4 20.3 25 A 261 Y OH 55.4 2.2 19.3 23 A 261 Y C 59.7 0.6 23.4 30 A 261 Y O 60.0 1.2 22.4 32 A 262 L N 59.7 1.3 24.6 30 A 262 L CA 60.1 2.7 24.7 30 A 262 L CB 59.9 3.2 26.1 28 A 262 L CG 58.5 3.7 26.5 31 A 262 L CD1 58.5 4.2 27.9 31 A 262 L CD2 58.0 4.7 25.5 33 A 262 L C 61.6 2.9 24.3 31 A 262 L O 62.0 3.9 23.8 30 A 263 L N 62.4 1.9 24.7 34 A 263 L CA 63.8 1.9 24.4 36 A 263 L CB 64.6 0.8 25.2 35 A 263 L CG 64.9 1.1 26.7 39 A 263 L CD1 65.8 2.4 26.8 37 A 263 L CD2 63.7 1.2 27.5 39 A 263 L C 64.1 1.7 22.9 35 A 263 L O 65.1 2.1 22.4 36 A 264 S N 63.1 1.1 22.2 33 A 264 S CA 63.2 0.8 20.8 33 A 264 S CB 62.3 −0.3 20.4 32 A 264 S OG 61.0 0.3 19.9 32 A 264 S C 63.0 2.1 20.0 33 A 264 S O 63.6 2.3 18.9 31 A 265 L N 62.1 2.9 20.5 34 A 265 L CA 61.7 4.2 19.7 35 A 265 L CB 60.6 4.9 20.5 34 A 265 L CG 59.1 4.4 20.3 37 A 265 L CD1 59.1 2.9 20.1 36 A 265 L CD2 58.3 4.8 21.5 33 A 265 L C 62.9 5.1 19.5 35 A 265 L O 63.7 5.4 20.4 34 A 266 P N 63.0 5.7 18.3 36 A 266 P CD 62.1 5.5 17.2 35 A 266 P CA 64.1 6.6 18.0 36 A 266 P CB 63.9 6.8 16.5 36 A 266 P CG 62.4 6.7 16.3 37 A 266 P C 63.8 7.9 18.8 36 A 266 P O 62.6 8.4 18.9 35 A 267 H N 64.8 8.5 19.4 34 A 267 H CA 64.8 9.7 20.2 34 A 267 H CB 66.2 10.1 20.6 34 A 267 H CG 66.2 11.3 21.5 34 A 267 H CD2 66.3 11.3 22.9 32 A 267 H ND1 66.2 12.6 21.1 33 A 267 H CE1 66.3 13.4 22.2 32 A 267 H NE2 66.4 12.6 23.3 33 A 267 H C 64.0 10.9 19.6 34 A 267 H O 64.0 11.1 18.4 34 A 268 K N 63.3 11.6 20.4 34 A 268 K CA 62.5 12.8 20.0 35 A 268 K CB 61.0 12.5 19.9 35 A 268 K CG 60.5 11.6 18.9 35 A 268 K CD 59.1 11.9 18.5 37 A 268 K CE 58.5 10.9 17.5 37 A 268 K NZ 57.9 9.7 18.2 41 A 268 K C 62.8 13.9 21.0 35 A 268 K O 62.9 13.6 22.2 34 A 269 N N 62.8 15.2 20.6 37 A 269 N CA 63.0 16.3 21.5 36 A 269 N CB 64.1 17.3 21.0 39 A 269 N CG 65.1 17.6 22.0 46 A 269 N OD1 64.8 18.1 23.2 45 A 269 N ND2 66.4 17.4 21.7 47 A 269 N C 61.7 17.0 21.9 33 A 269 N O 60.8 17.0 21.1 31 A 270 K N 61.7 17.6 23.1 33 A 270 K CA 60.5 18.2 23.6 33 A 270 K CB 60.6 18.5 25.1 34 A 270 K CG 59.4 19.2 25.7 37 A 270 K CD 59.6 19.6 27.2 36 A 270 K CE 58.4 20.3 27.7 38 A 270 K NZ 57.2 19.4 27.8 39 A 270 K C 60.2 19.6 22.9 33 A 270 K O 61.0 20.5 22.9 34 A 271 V N 59.0 19.7 22.2 33 A 271 V CA 58.6 20.9 21.6 33 A 271 V CB 57.5 20.6 20.5 34 A 271 V CG1 57.1 21.9 19.8 33 A 271 V CG2 58.0 19.6 19.5 34 A 271 V C 58.0 21.8 22.7 33 A 271 V O 57.1 21.5 23.3 35 A 272 P N 58.6 23.0 22.9 32 A 272 P CD 59.7 23.6 22.1 32 A 272 P CA 58.2 23.9 23.9 31 A 272 P CB 59.1 25.1 23.8 30 A 272 P CG 59.5 25.1 22.4 33 A 272 P C 56.7 24.3 23.8 30 A 272 P O 56.2 24.6 22.7 30 A 273 W N 56.0 24.4 24.9 30 A 273 W CA 54.6 24.8 25.0 30 A 273 W CB 54.1 24.8 26.4 26 A 273 W CG 54.2 23.5 27.1 24 A 273 W CD2 53.5 22.3 26.7 19 A 273 W CE2 53.8 21.3 27.6 19 A 273 W CE3 52.6 22.0 25.6 18 A 273 W CD1 54.9 23.1 28.2 21 A 273 W NE1 54.7 21.8 28.5 18 A 273 W CZ2 53.3 20.0 27.5 19 A 273 W CZ3 52.1 20.7 25.5 17 A 273 W CH2 52.4 19.7 26.4 18 A 273 W C 54.5 26.2 24.3 31 A 273 W O 53.6 26.4 23.5 32 A 274 N N 55.3 27.2 24.7 31 A 274 N CA 55.2 28.5 24.2 35 A 274 N CB 56.0 29.6 25.0 36 A 274 N CG 57.5 29.4 24.8 39 A 274 N OD1 58.0 28.9 23.8 40 A 274 N ND2 58.2 29.9 25.7 39 A 274 N C 55.5 28.6 22.7 35 A 274 N O 55.4 29.7 22.1 35 A 275 R N 55.7 27.5 22.0 36 A 275 R CA 55.9 27.5 20.6 37 A 275 R CB 57.1 26.6 20.2 42 A 275 R CG 57.3 26.4 18.7 45 A 275 R CD 58.5 25.6 18.3 47 A 275 R NE 59.7 26.3 18.1 52 A 275 R CZ 60.8 25.9 17.6 55 A 275 R NH1 60.9 24.6 17.2 57 A 275 R NH2 61.9 26.6 17.4 54 A 275 R C 54.7 26.9 19.9 36 A 275 R O 54.3 27.4 18.8 35 A 276 L N 54.0 26.0 20.5 34 A 276 L CA 52.7 25.4 20.0 32 A 276 L CB 52.4 24.1 20.6 32 A 276 L CG 53.4 22.9 20.6 34 A 276 L CD1 53.0 21.9 21.7 33 A 276 L CD2 53.4 22.3 19.2 32 A 276 L C 51.6 26.4 20.2 31 A 276 L O 50.6 26.5 19.4 32 A 277 F N 51.6 27.1 21.3 29 A 277 F CA 50.6 28.1 21.7 30 A 277 F CB 49.9 27.6 22.9 28 A 277 F CG 49.5 26.1 22.8 26 A 277 F CD1 48.4 25.7 22.0 26 A 277 F CD2 50.1 25.2 23.6 23 A 277 F CE1 48.1 24.4 21.9 26 A 277 F CE2 49.7 23.8 23.5 24 A 277 F CZ 48.7 23.4 22.6 25 A 277 F C 51.2 29.4 22.0 31 A 277 F O 51.4 29.8 23.2 30 A 278 P N 51.6 30.2 21.0 32 A 278 P CD 51.6 29.9 19.5 32 A 278 P CA 52.3 31.5 21.2 34 A 278 P CB 52.8 31.9 19.8 33 A 278 P CG 52.8 30.6 19.0 32 A 278 P C 51.2 32.5 21.7 35 A 278 P O 51.6 33.5 22.3 35 A 279 N N 50.0 32.1 21.6 38 A 279 N CA 48.8 32.9 22.0 38 A 279 N CB 47.6 32.5 21.2 38 A 279 N CG 47.3 31.0 21.3 40 A 279 N OD1 48.1 30.1 20.9 30 A 279 N ND2 46.2 30.7 22.0 38 A 279 N C 48.5 32.8 23.5 38 A 279 N O 48.2 33.7 24.2 38 A 280 A N 48.5 31.5 23.9 36 A 280 A CA 48.2 31.2 25.3 31 A 280 A CB 48.5 29.7 25.5 29 A 280 A C 48.7 32.0 26.5 32 A 280 A O 49.9 32.4 26.5 32 A 281 D N 47.9 32.1 27.5 31 A 281 D CA 48.2 32.8 28.7 31 A 281 D CB 47.0 32.9 29.6 33 A 281 D CG 47.3 33.5 30.9 35 A 281 D OD1 48.0 32.9 31.8 35 A 281 D OD2 46.7 34.6 31.2 41 A 281 D C 49.4 32.0 29.3 30 A 281 D O 49.3 30.8 29.3 29 A 282 S N 50.4 32.7 29.9 29 A 282 S CA 51.5 32.0 30.5 29 A 282 S CB 52.5 33.0 31.0 30 A 282 S OG 53.0 33.8 30.0 38 A 282 S C 51.2 31.0 31.6 27 A 282 S O 51.8 29.9 31.6 26 A 283 K N 50.3 31.4 32.5 25 A 283 K CA 49.9 30.5 33.6 24 A 283 K CB 49.0 31.3 34.5 25 A 283 K CG 49.7 32.4 35.2 29 A 283 K CD 48.7 33.3 36.0 30 A 283 K CE 49.5 34.4 36.8 32 A 283 K NZ 48.6 35.2 37.7 33 A 283 K C 49.1 29.3 33.0 24 A 283 K O 49.2 28.2 33.5 22 A 284 A N 48.3 29.5 32.0 21 A 284 A CA 47.6 28.5 31.3 23 A 284 A CB 46.7 29.0 30.2 22 A 284 A C 48.6 27.4 30.8 24 A 284 A O 48.3 26.2 30.9 26 A 285 L N 49.7 27.9 30.3 23 A 285 L CA 50.7 27.0 29.7 23 A 285 L CB 51.6 27.7 28.7 21 A 285 L CG 51.1 28.1 27.4 25 A 285 L CD1 52.2 28.5 26.4 25 A 285 L CD2 50.3 26.9 26.8 23 A 285 L C 51.5 26.3 30.8 21 A 285 L O 51.9 25.2 30.7 22 A 286 D N 51.6 27.0 32.0 19 A 286 D CA 52.3 26.4 33.1 21 A 286 D CB 52.6 27.4 34.2 20 A 286 D CG 53.6 26.8 35.2 25 A 286 D OD1 54.7 26.4 34.9 29 A 286 D OD2 53.2 26.8 36.4 27 A 286 D C 51.5 25.2 33.6 22 A 286 D O 52.0 24.1 33.8 23 A 287 L N 50.2 25.5 33.8 20 A 287 L CA 49.3 24.4 34.3 21 A 287 L CB 47.9 25.0 34.6 21 A 287 L CG 46.8 24.1 35.1 21 A 287 L CD1 47.3 23.3 36.3 20 A 287 L CD2 45.6 25.0 35.4 20 A 287 L C 49.2 23.3 33.3 21 A 287 L O 49.2 22.1 33.6 23 A 288 L N 49.1 23.6 32.0 20 A 288 L CA 49.0 22.6 30.9 20 A 288 L CB 49.1 23.3 29.6 19 A 288 L CG 49.1 22.3 28.4 18 A 288 L CD1 47.7 21.6 28.2 18 A 288 L CD2 49.4 23.0 27.1 16 A 288 L C 50.2 21.7 31.0 22 A 288 L O 50.0 20.4 30.9 23 A 289 D N 51.4 22.2 31.2 21 A 289 D CA 52.6 21.4 31.3 20 A 289 D CB 53.8 22.3 31.6 21 A 289 D CG 55.1 21.5 31.9 20 A 289 D OD1 55.5 20.7 31.0 23 A 289 D OD2 55.7 21.7 32.9 26 A 289 D C 52.5 20.4 32.4 21 A 289 D O 52.9 29.2 32.3 21 A 290 K N 52.0 10.8 33.6 22 A 290 K CA 51.8 19.9 34.8 22 A 290 K CB 51.5 20.8 36.0 24 A 290 K CG 52.7 21.7 36.4 26 A 290 K CD 52.4 22.7 37.5 27 A 290 K CE 53.6 23.4 38.0 28 A 290 K NZ 54.3 24.1 36.9 30 A 290 K C 50.8 18.9 34.6 22 A 290 K O 50.9 17.8 35.1 23 A 291 M N 49.7 19.2 33.8 20 A 291 M CA 48.7 18.2 33.6 21 A 291 M CB 47.4 18.9 33.1 21 A 291 M CG 46.9 20.0 34.0 24 A 291 M SD 45.3 20.5 33.5 26 A 291 M CE 44.4 19.8 34.8 26 A 291 M C 49.1 17.1 32.5 19 A 291 M O 48.8 16.0 32.6 17 A 292 L N 49.9 17.6 31.6 17 A 292 L CA 50.4 16.7 30.5 17 A 292 L CB 50.4 17.4 29.2 13 A 292 L CG 49.0 17.7 28.6 14 A 292 L CD1 49.0 18.2 27.2 11 A 292 L CD2 48.1 16.5 28.7 12 A 292 L C 51.8 16.2 30.8 16 A 292 L O 52.7 16.2 30.0 19 A 293 T N 52.1 15.8 32.1 16 A 293 T CA 53.4 15.3 32.5 19 A 293 T CB 53.6 15.6 34.0 20 A 293 T OG1 53.9 17.0 34.1 20 A 293 T CG2 54.9 14.8 34.5 16 A 293 T C 53.4 13.8 32.2 20 A 293 T O 52.4 13.1 32.6 19 A 294 F N 54.4 13.3 31.6 19 A 294 F CA 54.6 11.9 31.3 20 A 294 F CB 55.9 11.6 30.7 20 A 294 F CG 56.0 10.2 30.0 21 A 294 F CD1 55.6 10.1 28.7 22 A 294 F CD2 56.5 9.1 30.7 20 A 294 F CE1 55.7 8.8 28.0 23 A 294 F CE2 56.6 7.9 30.0 21 A 294 F CZ 56.2 7.7 28.7 19 A 294 F C 54.3 10.9 32.5 23 A 294 F O 53.4 10.1 32.5 25 A 295 N N 55.3 11.0 33.4 24 A 295 N CA 55.2 10.2 34.6 23 A 295 N CB 56.5 10.5 35.5 25 A 295 N CG 56.7 9.5 36.6 27 A 295 N OD1 55.7 9.1 37.2 28 A 295 N ND2 57.9 9.2 36.9 25 A 295 N C 54.0 10.6 35.5 26 A 295 N O 53.9 11.7 36.0 25 A 296 P N 53.0 9.7 35.6 25 A 296 P CD 53.0 8.3 35.0 23 A 296 P CA 51.8 10.0 36.3 25 A 296 P CB 51.0 8.7 36.1 24 A 296 P CG 52.0 7.7 35.9 25 A 296 P C 52.0 10.3 37.8 27 A 296 P O 51.2 11.0 38.4 28 A 297 H N 53.1 9.8 38.3 29 A 297 H CA 53.5 10.1 39.7 33 A 297 H CB 54.7 9.2 40.1 38 A 297 H CG 54.4 7.7 40.0 44 A 297 H CD2 53.2 7.0 40.1 45 A 297 H ND1 55.4 6.8 39.7 46 A 297 H CE1 54.8 5.6 39.7 49 A 297 H NE2 53.5 5.7 39.9 48 A 297 H C 53.9 11.6 39.9 31 A 297 H O 53.6 12.1 41.0 31 A 298 K N 54.4 12.1 38.9 30 A 298 K CA 54.9 13.5 38.9 29 A 298 K CB 56.1 13.7 38.0 30 A 298 K CG 57.4 13.1 38.5 37 A 298 K CD 57.8 13.8 39.8 43 A 298 K CE 59.1 13.2 40.3 46 A 298 K NZ 59.5 13.9 41.6 47 A 298 K C 53.7 14.4 38.4 27 A 298 K O 53.8 15.7 38.5 28 A 299 R N 52.7 13.8 37.9 25 A 299 R CA 51.6 14.6 37.4 22 A 299 R CB 50.7 13.7 36.5 20 A 299 R CG 49.7 14.4 35.6 22 A 299 R CD 49.6 13.8 34.3 20 A 299 R NE 48.8 12.6 34.3 21 A 299 R CZ 49.2 11.4 33.8 22 A 299 R NH1 50.4 11.3 33.3 17 A 299 R NH2 48.3 10.4 33.8 23 A 299 R C 50.8 15.3 38.5 21 A 299 R O 50.5 14.7 39.5 20 A 300 I N 50.4 16.5 38.2 20 A 300 I CA 49.7 17.3 39.2 18 A 300 I CB 49.5 18.8 38.7 19 A 300 I CG2 48.4 18.8 37.6 20 A 300 I CG1 49.2 19.8 39.8 21 A 300 I CD1 49.1 21.2 39.4 21 A 300 I C 48.3 16.7 39.5 16 A 300 I O 47.6 16.2 38.6 18 A 301 E N 47.9 16.8 40.7 16 A 301 E CA 46.6 16.2 41.1 15 A 301 E CB 46.7 15.6 42.5 18 A 301 E CG 47.7 14.4 42.6 24 A 301 E CD 47.8 13.8 43.9 30 A 301 E OE1 48.2 14.5 44.9 29 A 301 E OE2 47.5 12.6 44.1 32 A 301 E C 45.5 17.3 41.0 16 A 301 E O 45.8 18.5 40.8 13 A 302 V N 44.2 16.9 41.2 14 A 302 V CA 43.1 17.8 41.1 15 A 302 V CB 41.8 17.1 41.0 15 A 302 V CG1 41.4 16.4 42.3 11 A 302 V CG2 40.7 18.0 40.5 14 A 302 V C 43.0 19.0 42.0 15 A 302 V O 42.7 20.1 41.6 16 A 303 E N 43.4 18.8 43.3 17 A 303 E CA 43.4 19.9 44.3 19 A 303 E CB 43.7 19.4 45.7 22 A 303 E CG 43.3 18.0 46.0 33 A 303 E CD 44.2 16.9 45.3 35 A 303 E OE1 45.5 17.0 45.6 35 A 303 E OE2 43.7 16.1 44.6 34 A 303 E C 44.4 21.0 43.9 20 A 303 E O 44.2 22.2 43.9 21 A 304 Q N 45.6 20.5 43.6 20 A 304 Q CA 46.8 21.3 43.2 20 A 304 Q CB 48.0 20.4 43.1 21 A 304 Q CG 48.3 19.7 44.4 25 A 304 Q CD 49.1 18.4 44.3 35 A 304 Q OE1 49.3 17.6 45.2 39 A 304 Q NE2 49.5 18.0 43.0 32 A 304 Q C 46.5 22.0 41.9 19 A 304 Q O 47.0 23.1 41.7 19 A 305 A N 45.8 21.4 40.9 17 A 305 A CA 45.5 22.0 39.7 17 A 305 A CB 45.0 21.0 38.7 12 A 305 A C 44.6 23.1 39.9 18 A 305 A O 44.7 24.2 39.4 20 A 306 L N 43.6 22.9 40.8 16 A 306 L CA 42.6 23.9 41.1 18 A 306 L CB 41.5 23.4 42.0 18 A 306 L CG 40.3 22.7 41.3 18 A 306 L CD1 39.6 21.8 42.3 19 A 306 L CD2 39.3 23.7 40.7 17 A 306 L C 43.4 25.1 41.8 16 A 306 L O 43.0 26.2 41.6 16 A 307 A N 44.4 24.7 42.6 17 A 307 A CA 45.2 25.7 43.3 17 A 307 A CB 45.9 25.0 44.5 11 A 307 A C 46.2 26.4 42.5 17 A 307 A O 47.0 27.2 43.0 18 A 308 H N 46.3 26.1 41.2 19 A 308 H CA 47.2 26.8 40.3 21 A 308 H CB 47.3 26.0 39.0 20 A 308 H CG 48.4 26.4 38.1 23 A 308 H CD2 49.7 26.0 38.0 21 A 308 H ND1 48.3 27.5 37.3 25 A 308 H CE1 49.5 27.7 36.7 22 A 308 H NE2 50.3 26.8 37.1 23 A 308 H C 46.9 28.2 40.0 22 A 308 H O 45.7 28.6 39.9 21 A 309 P N 48.0 29.1 39.9 24 A 309 P CD 49.4 28.8 40.2 22 A 309 P CA 47.8 30.5 39.7 24 A 309 P CB 49.2 31.0 39.4 23 A 309 P CG 50.0 30.1 40.4 23 A 309 P C 46.8 30.8 38.6 24 A 309 P O 46.1 31.9 38.6 24 A 310 Y N 46.7 30.0 37.6 24 A 310 Y CA 45.8 30.2 36.4 24 A 310 Y CB 46.1 29.2 35.3 21 A 310 Y CG 45.2 29.4 34.1 21 A 310 Y CD1 45.2 30.7 33.5 19 A 310 Y CE1 44.4 30.9 32.3 20 A 310 Y CD2 44.4 28.4 33.6 21 A 310 Y CE2 43.5 28.7 32.5 23 A 310 Y CZ 43.6 29.9 31.9 23 A 310 Y OH 42.8 30.1 30.8 23 A 310 Y C 44.3 30.2 36.8 23 A 310 Y O 43.5 30.8 36.1 25 A 311 L N 44.0 29.6 37.9 21 A 311 L CA 42.6 29.6 38.4 21 A 311 L CB 42.1 28.1 38.6 18 A 311 L CG 42.3 27.2 37.3 19 A 311 L CD1 42.1 25.7 37.7 15 A 311 L CD2 41.2 27.6 36.3 20 A 311 L C 42.3 30.3 39.6 21 A 311 L O 41.3 30.1 40.3 17 A 312 E N 43.2 31.3 40.0 22 A 312 E CA 43.1 32.0 41.2 26 A 312 E CB 44.3 32.9 41.4 31 A 312 E CG 44.5 34.0 40.3 39 A 312 E CD 45.9 34.6 40.3 44 A 312 E OE1 46.4 35.0 41.4 47 A 312 E OE2 46.5 34.8 39.2 44 A 312 E C 41.8 32.9 41.4 25 A 312 E O 41.4 33.1 42.5 25 A 313 Q N 41.2 33.3 40.3 25 A 313 Q CA 40.0 34.1 40.4 27 A 313 Q CB 39.8 34.9 39.2 27 A 313 Q CG 39.3 34.1 38.0 34 A 313 Q CD 39.2 34.9 36.7 40 A 313 Q OE1 38.3 35.8 36.6 42 A 313 Q NE2 40.1 34.7 35.7 36 A 313 Q C 38.8 33.2 40.7 25 A 313 Q O 37.7 33.8 41.1 24 A 314 Y N 38.9 31.9 40.6 24 A 314 Y CA 37.8 31.0 40.9 24 A 314 Y CB 37.5 30.1 39.7 23 A 314 Y CG 37.0 30.9 38.5 23 A 314 Y CD1 35.7 31.6 38.6 22 A 314 Y CE1 35.2 32.3 37.5 22 A 314 Y CD2 37.7 31.1 37.3 21 A 314 Y CE2 37.2 31.8 36.3 24 A 314 Y CZ 36.0 32.5 36.4 24 A 314 Y OH 35.5 33.2 35.4 27 A 314 Y C 38.0 30.0 42.1 24 A 314 Y O 37.1 29.7 42.8 27 A 315 Y N 39.3 29.5 42.2 22 A 315 Y CA 39.6 28.5 43.3 19 A 315 Y CB 41.1 28.3 43.3 18 A 315 Y CG 41.5 27.3 44.4 19 A 315 Y CD1 40.8 26.1 44.5 18 A 315 Y CE1 41.2 25.1 45.5 17 A 315 Y CD2 42.6 27.5 45.2 19 A 315 Y CE2 43.0 26.5 46.1 18 A 315 Y CZ 42.3 25.3 46.3 20 A 315 Y OH 42.7 24.4 47.2 19 A 315 Y C 39.1 28.9 44.7 18 A 315 Y O 39.5 30.0 45.2 18 A 316 D N 38.3 28.1 45.2 19 A 316 D CA 37.7 28.4 46.6 19 A 316 D CB 36.7 29.5 46.5 18 A 316 D CG 35.8 29.6 47.7 21 A 316 D OD1 36.3 29.4 48.8 25 A 316 D OD2 34.6 29.9 47.6 19 A 316 D C 37.1 27.1 47.2 19 A 316 D O 35.9 26.8 46.8 19 A 317 P N 37.8 26.4 48.0 19 A 317 P CD 39.3 26.5 48.1 19 A 317 P CA 37.3 25.2 48.7 19 A 317 P CB 38.4 24.8 49.7 18 A 317 P CG 39.6 25.8 49.4 20 A 317 P C 35.9 25.3 49.4 19 A 317 P O 35.3 24.3 49.6 21 A 318 S N 35.5 26.6 49.8 17 A 318 S CA 34.2 26.7 50.5 15 A 318 S CB 34.2 28.0 51.3 14 A 318 S OG 34.2 29.2 50.4 12 A 318 S C 33.0 26.6 49.5 15 A 318 S O 31.9 26.7 49.9 15 A 319 D N 33.3 26.5 48.2 14 A 319 D CA 32.3 26.3 47.2 16 A 319 D CB 32.2 27.7 46.4 18 A 319 D CG 30.9 27.7 45.5 20 A 319 D OD1 29.9 27.1 45.9 20 A 319 D OD2 31.0 28.4 44.5 21 A 319 D C 32.7 25.2 46.2 17 A 319 D O 32.4 25.3 45.0 19 A 320 E N 33.4 24.2 46.8 15 A 320 E CA 33.9 23.1 46.0 18 A 320 E CB 35.4 23.2 45.8 15 A 320 E CG 35.8 24.1 44.6 18 A 320 E CD 37.2 24.6 44.6 18 A 320 E OE1 38.1 23.9 45.3 17 A 320 E OE2 37.5 25.6 44.0 23 A 320 E C 33.6 21.8 46.7 18 A 320 E O 34.4 21.2 47.3 18 A 321 P N 32.3 21.4 46.7 20 A 321 P CD 31.2 22.1 46.0 18 A 321 P CA 31.9 20.2 47.4 20 A 321 P CB 30.4 20.1 47.0 18 A 321 P CG 30.2 20.9 45.8 21 A 321 P C 32.6 18.9 47.1 21 A 321 P O 33.0 18.7 45.9 20 A 322 I N 32.9 18.1 48.1 22 A 322 I CA 33.5 16.8 47.9 25 A 322 I CB 34.8 16.7 48.9 27 A 322 I CG2 35.9 17.6 48.3 24 A 322 I CG1 34.5 17.2 50.3 27 A 322 I CD1 33.6 16.2 51.0 32 A 322 I C 32.5 15.8 48.3 27 A 322 I O 31.4 16.1 48.8 26 A 323 A N 32.7 14.5 48.0 26 A 323 A CA 31.8 13.4 48.3 27 A 323 A CB 32.2 12.2 47.5 21 A 323 A C 31.7 13.1 49.8 29 A 323 A O 32.7 13.0 50.4 31 A 324 E N 30.5 13.0 50.3 33 A 324 E CA 30.4 12.7 51.7 37 A 324 E CB 29.1 13.3 52.3 41 A 324 E CG 27.8 12.8 51.7 44 A 324 E CD 26.6 13.5 52.3 47 A 324 E OE1 26.4 13.4 53.5 46 A 324 E OE2 25.9 14.1 51.5 50 A 324 E C 30.5 11.2 52.1 36 A 324 E O 31.0 10.9 53.1 34 A 325 A N 30.0 10.4 51.1 35 A 325 A CA 30.1 8.9 51.3 35 A 325 A CB 28.7 8.3 51.5 34 A 325 A C 30.9 8.3 50.1 33 A 325 A O 30.3 7.7 49.3 31 A 326 P N 32.2 8.5 50.1 32 A 326 P CD 33.0 9.2 51.1 33 A 326 P CA 33.1 7.9 49.0 33 A 326 P CB 34.5 8.2 49.6 33 A 326 P CG 34.3 9.5 50.3 33 A 326 P C 32.9 6.4 48.8 34 A 326 P O 32.8 5.7 49.8 34 A 327 F N 32.8 6.0 47.6 33 A 327 F CA 32.6 4.6 47.3 33 A 327 F CB 32.4 4.4 45.8 33 A 327 F CG 31.1 4.9 45.2 34 A 327 F CD1 30.0 4.2 45.4 35 A 327 F CD2 31.1 6.1 44.4 34 A 327 F CE1 28.8 4.7 44.9 35 A 327 F CE2 29.9 6.5 43.9 33 A 327 F CZ 28.7 5.8 44.1 37 A 327 F C 33.7 3.7 47.8 32 A 327 F O 34.8 4.2 47.8 30 A 328 K N 33.3 2.5 48.3 34 A 328 K CA 34.3 1.6 48.8 37 A 328 K CB 33.9 1.3 50.3 39 A 328 K CG 34.2 2.4 51.3 41 A 328 K CD 35.7 2.7 51.3 43 A 328 K CE 36.1 3.8 52.1 45 A 328 K NZ 37.6 4.1 52.0 44 A 328 K C 34.5 0.4 48.0 38 A 328 K O 33.6 −0.0 47.2 34 A 329 F N 35.6 −0.3 48.2 41 A 329 F CA 36.0 −1.5 47.5 44 A 329 F CB 37.2 −2.2 48.2 44 A 329 F CG 37.7 −3.4 47.5 47 A 329 F CD1 38.5 −3.3 46.4 47 A 329 F CD2 37.4 −4.7 48.0 48 A 329 F CE1 39.0 −4.4 45.8 49 A 329 F CE2 37.8 −5.8 47.4 49 A 329 F CZ 38.6 −5.7 46.2 50 A 329 F C 34.9 −2.5 47.3 46 A 329 F O 34.7 −3.1 46.2 46 A 330 D N 34.2 −2.8 48.4 48 A 330 D CA 33.1 −3.8 48.4 51 A 330 D CB 32.4 −3.8 49.8 54 A 330 D CG 32.2 −2.4 50.3 58 A 330 D OD1 31.6 −1.5 49.7 59 A 330 D OD2 32.8 −2.1 51.5 58 A 330 D C 32.1 −3.7 47.3 50 A 330 D O 31.4 −4.7 47.0 51 A 331 M N 31.9 −2.5 46.7 48 A 331 M CA 31.0 −2.3 45.6 46 A 331 M CB 30.1 −1.1 45.8 47 A 331 M CG 30.9 0.2 45.7 49 A 331 M SD 31.3 0.7 44.0 51 A 331 M CE 29.7 1.3 43.5 53 A 331 M C 31.6 −2.4 44.2 45 A 331 M O 31.0 −2.1 43.2 45 A 332 E N 32.9 −2.7 44.2 43 A 332 E CA 33.7 −2.8 42.9 42 A 332 E CB 35.2 −2.6 43.2 40 A 332 E CG 35.5 −1.1 43.4 38 A 332 E CD 37.0 −1.0 43.8 38 A 332 E OE1 37.8 −1.6 43.1 36 A 332 E OE2 37.3 −0.2 44.7 35 A 332 E C 33.5 −4.2 42.3 44 A 332 E O 33.6 −4.4 41.1 44 A 333 L N 33.3 −5.2 43.2 46 A 333 L CA 33.1 −6.5 42.8 47 A 333 L CB 33.1 −7.5 44.0 50 A 333 L CG 34.4 −7.5 44.8 53 A 333 L CD1 34.9 −6.2 45.2 53 A 333 L CD2 34.2 −8.4 46.0 54 A 333 L C 31.8 −6.8 41.9 45 A 333 L O 30.9 −7.3 42.5 45 A 334 D N 31.9 −6.4 40.7 44 A 334 D CA 30.7 −6.6 39.8 43 A 334 D CB 30.2 −5.3 39.3 43 A 334 D CG 31.2 −4.5 38.6 43 A 334 D OD1 32.1 −5.0 37.9 40 A 334 D OD2 31.2 −3.2 38.6 42 A 334 D C 31.0 −7.6 38.6 43 A 334 D O 30.2 −7.5 37.6 40 A 335 D N 32.0 −8.4 38.6 45 A 335 D CA 32.3 −9.3 37.5 48 A 335 D CB 33.7 −9.8 37.6 50 A 335 D CG 34.6 −8.9 38.4 54 A 335 D OD1 35.1 −7.8 37.9 57 A 335 D OD2 34.8 −9.2 39.6 55 A 335 D C 31.4 −10.5 37.8 47 A 335 D O 31.8 −11.6 38.1 47 A 336 L N 30.1 −10.2 37.7 47 A 336 L CA 29.0 −11.2 37.9 48 A 336 L CB 28.0 −10.7 38.9 48 A 336 L CG 28.6 −10.1 40.2 49 A 336 L CD1 27.5 −9.4 41.0 49 A 336 L CD2 29.3 −11.1 41.1 49 A 336 L C 28.3 −11.5 36.6 48 A 336 L O 28.3 −10.7 35.6 47 A 337 P N 27.5 −12.6 36.5 49 A 337 P CD 27.3 −13.6 37.6 49 A 337 P CA 26.7 −13.0 35.3 49 A 337 P CB 25.9 −14.2 35.8 48 A 337 P CG 26.8 −14.8 36.8 48 A 337 P C 25.8 −11.8 34.9 48 A 337 P O 25.4 −11.0 35.8 48 A 338 K N 25.5 −11.7 33.7 49 A 338 K CA 24.7 −10.6 33.2 52 A 338 K CB 24.7 −10.5 31.7 51 A 338 K CG 24.1 −11.7 30.9 53 A 338 K CD 24.6 −11.8 29.5 53 A 338 K CE 23.6 −12.6 28.6 54 A 338 K NZ 23.3 −13.9 29.2 53 A 338 K C 23.3 −10.8 33.7 53 A 338 K O 22.4 −10.0 33.5 54 A 339 E N 23.1 −11.9 34.5 53 A 339 E CA 21.8 −12.2 35.0 53 A 339 E CB 21.6 −13.7 35.2 53 A 339 E CG 21.3 −14.5 34.0 54 A 339 E CD 22.4 −14.4 33.0 56 A 339 E OE1 23.6 −14.7 33.3 57 A 339 E OE2 22.2 −14.1 31.8 57 A 339 E C 21.7 −11.5 36.4 52 A 339 E O 20.7 −10.9 36.7 51 A 340 K N 22.7 −11.7 37.2 51 A 340 K CA 22.8 −11.1 38.5 51 A 340 K CB 24.1 −11.5 39.2 53 A 340 K CG 23.9 −12.4 40.4 56 A 340 K CD 23.4 −11.7 41.6 58 A 340 K CE 22.8 −12.6 42.6 61 A 340 K NZ 21.6 −13.4 42.1 61 A 340 K C 22.8 −9.6 38.3 52 A 340 K O 22.1 −8.8 39.0 52 A 341 L N 23.6 −9.1 37.3 50 A 341 L CA 23.7 −7.7 37.0 49 A 341 L CB 24.7 −7.5 35.9 49 A 341 L CG 26.1 −7.8 36.3 48 A 341 L CD1 27.1 −7.7 35.2 48 A 341 L CD2 26.6 −6.9 37.4 47 A 341 L C 22.3 −7.1 36.6 49 A 341 L O 22.1 −5.9 36.9 49 A 342 K N 21.5 −7.9 35.9 50 A 342 K CA 20.2 −7.4 35.5 50 A 342 K CB 19.5 −8.3 34.5 50 A 342 K CG 18.1 −7.8 34.0 51 A 342 K CD 17.5 −8.7 32.9 49 A 342 K CE 16.2 −8.1 32.5 49 A 342 K NZ 15.6 −8.7 31.3 48 A 342 K C 19.3 −7.2 36.7 49 A 342 K O 18.5 −6.3 36.8 49 A 343 E N 19.5 −8.2 37.6 49 A 343 E CA 18.7 −8.1 38.9 50 A 343 E CB 19.0 −9.3 39.7 52 A 343 E CG 18.4 −10.6 39.2 56 A 343 E CD 19.0 −11.8 39.9 58 A 343 E OE1 18.9 −11.9 41.1 59 A 343 E OE2 19.5 −12.7 39.2 59 A 343 E C 19.0 −6.8 39.6 49 A 343 E O 18.2 −6.1 40.0 50 A 344 L N 20.3 −6.6 39.8 47 A 344 L CA 20.9 −5.4 40.4 43 A 344 L CB 22.4 −5.4 40.4 41 A 344 L CG 23.1 −6.6 41.2 42 A 344 L CD1 24.5 −6.7 40.8 40 A 344 L CD2 22.9 −6.4 42.7 39 A 344 L C 20.3 −4.1 39.8 42 A 344 L O 19.9 −3.2 40.5 42 A 345 I N 20.3 −4.1 38.5 42 A 345 I CA 19.8 −2.9 37.8 41 A 345 I CB 20.0 −3.0 36.2 40 A 345 I CG2 19.3 −1.9 35.5 40 A 345 I CG1 21.5 −3.0 35.9 40 A 345 I CD1 21.8 −3.1 34.4 39 A 345 I C 18.4 −2.7 38.1 44 A 345 I O 17.9 −1.6 38.4 43 A 346 F N 17.6 −3.8 38.0 47 A 346 F CA 16.2 −3.7 38.3 49 A 346 F CB 15.6 −5.2 38.3 50 A 346 F CG 14.1 −5.2 38.5 52 A 346 F CD1 13.2 −4.9 37.4 52 A 346 F CD2 13.6 −5.5 39.7 52 A 346 F CE1 11.8 −4.9 37.6 53 A 346 F CE2 12.2 −5.5 39.9 52 A 346 F CZ 11.3 −5.2 38.9 52 A 346 F C 15.9 −3.1 39.6 48 A 346 F O 15.1 −2.2 39.8 46 A 347 E N 16.7 −3.5 40.6 50 A 347 E CA 16.7 −3.0 41.9 53 A 347 E CB 17.7 −3.8 42.8 54 A 347 E CG 17.6 −3.6 44.3 58 A 347 E CD 18.6 −4.5 45.0 60 A 347 E OE1 18.6 −5.8 44.8 61 A 347 E OE2 19.5 −4.0 45.7 62 A 347 E C 17.0 −1.5 42.0 53 A 347 E O 16.2 −0.7 42.5 54 A 348 E N 18.2 −1.2 41.5 52 A 348 E CA 18.7 0.2 41.6 50 A 348 E CB 20.0 0.3 40.8 48 A 348 E CG 21.2 −0.2 41.6 46 A 348 E CD 21.6 0.7 42.9 45 A 348 E OE1 21.8 1.9 42.7 42 A 348 E OE2 21.6 0.1 44.0 46 A 348 E C 17.7 1.2 40.9 51 A 348 E O 17.7 2.4 41.2 52 A 349 T N 16.8 0.7 40.0 50 A 349 T CA 15.9 1.6 39.4 50 A 349 T CB 15.7 1.2 37.9 48 A 349 T OG1 15.2 −0.1 37.7 46 A 349 T CG2 17.0 1.3 37.2 49 A 349 T C 14.5 1.5 40.0 50 A 349 T O 13.6 2.3 39.7 50 A 350 A N 14.3 0.6 41.0 51 A 350 A CA 13.0 0.4 41.7 52 A 350 A CB 13.2 −0.6 42.8 52 A 350 A C 12.5 1.7 42.2 54 A 350 A O 11.3 2.1 42.0 53 A 351 R N 13.3 2.4 43.0 56 A 351 R CA 12.9 3.7 43.6 59 A 351 R CB 14.2 4.5 44.1 60 A 351 R CG 14.9 5.2 43.0 61 A 351 R CD 15.5 6.5 43.5 62 A 351 R NE 16.8 6.4 44.0 62 A 351 R CZ 17.5 7.4 44.5 62 A 351 R NH1 16.9 8.6 44.6 62 A 351 R NH2 18.8 7.3 44.9 61 A 351 R C 12.1 4.6 42.7 60 A 351 R O 11.2 5.3 43.1 60 A 352 F N 12.5 4.6 41.4 61 A 352 F CA 11.8 5.4 40.4 63 A 352 F CB 12.7 5.8 39.3 62 A 352 F CG 13.9 6.6 39.6 62 A 352 F CD1 13.7 8.0 39.9 61 A 352 F CD2 15.1 6.1 39.8 61 A 352 F CE1 14.7 8.8 40.2 61 A 352 F CE2 16.2 6.9 40.2 61 A 352 F CZ 16.0 8.3 40.4 60 A 352 F C 10.5 4.9 39.9 64 A 352 F O 9.8 5.5 39.1 64 A 353 Q N 10.1 3.7 40.3 66 A 353 Q CA 8.9 3.0 39.8 70 A 353 Q CB 8.8 1.6 40.3 70 A 353 Q CG 9.6 0.6 39.4 68 A 353 Q CD 9.0 0.5 38.0 69 A 353 Q OE1 9.1 1.4 37.3 69 A 353 Q NE2 8.4 −0.7 37.7 69 A 353 Q C 7.7 3.8 40.4 73 A 353 Q O 7.7 4.3 41.5 73 A 354 P N 6.6 3.9 39.6 75 A 354 P CD 6.5 3.3 38.2 76 A 354 P CA 5.4 4.6 40.0 77 A 354 P CB 4.4 4.1 38.9 77 A 354 P CG 5.2 4.0 37.7 76 A 354 P C 4.9 4.3 41.4 80 A 354 P O 4.8 3.1 41.8 80 A 355 G N 4.6 5.4 42.1 83 A 355 G CA 4.1 5.2 43.5 88 A 355 G C 5.0 4.4 44.4 91 A 355 G O 4.5 3.9 45.5 91 A

Example 20 Ah₆-ERK2 [Di-Thiophosphorlylated] Structure Determination

The crystal structure was solved using molecular replacement using the search models 2ERK from the PDB. Refinement was done using the program CNX.

Theoretical number of reflections 21186 Resolution Limits 30.0-2.35 Å Number of unobserved reflections  100 (0.5%) Number of reflections in working set 19999 (94.4%) Number of reflections in test set 1087 (5.1%) Number of protein residues 350 Number of solvent atoms 0 R-factor 0.25.9 R-free 0.281 RMSD bond length    0.0071 Å RMSD bond angles 1.34

Example 21 Preparation of Ah₆-ERK2 [Un-Phosphorlylated] Form 1-Olomoucine Complex by Soaking and Crystallographic Analysis

To a drop of Ah₆-ERK2 [un-phosphorlylated] form 1 crystals as described in example 5 was added 0.1 ul of 100 mM olomoucine DMSO solution. The drop was subsequently incubated at 22° C. for 24 hours. Prior to data collection, a soaked crystal was washed with the reservoir solution of the crystallization setup and transferred into the same solution with 20% glycerol added. The crystals were then flash-cooled in a nitrogen stream at 95 K or in liquid nitrogen. X-ray diffraction was collected using a Rigaku generator equipped with a Raxis 4 detector. Data were integrated and scaled using the HKL package.

Data Collection Statistics:

Resolution 30.0-2.00 Å No. of collected reflections 405433 No. of unique reflections (F >= 0)  50033 R-sym  8.6% Percent of theoretical (l/s >= 1) 94.2% Unit Cell a = 70.622 Å, b = 92.154 Å, c = 63.103 Å, α = β = γ = 90° Space Group P2₁2₁2 (Number 18) Asymmetric unit 1 molecule

TABLE 4 Structural Coordinates of Ah₆-ERK2 [non-phosphorlylated, SEQ ID NO: 5] (form 1)-olomoucine complex Crystals The following table contains one line for each atom in one ERK2 kinase monomer. The columns are: 1) residue number, 2) I-letter amino acid code, 3) atom name, 4) x-coordinate, 5) y-coordinate, 6) z-coordinate, 7) B-factor, 8) Chain ID. (Amino Acid Code X and Z are SO4 and the olomoucine). The coordinates are arranged in two side-by-side columns. 6 A CB 39.9 17.3 −21.9 77 A 6 A C 40.2 16.0 −19.8 78 A 6 A O 40.5 16.5 −18.7 78 A 6 A N 41.2 15.2 −21.9 77 A 6 A CA 40.8 16.4 −21.1 77 A 7 A N 39.2 15.1 −19.8 78 A 7 A CA 38.5 14.6 −18.6 78 A 7 A CB 39.2 13.4 −18.0 77 A 7 A C 38.3 15.7 −17.6 77 A 7 A O 37.6 16.8 −17.9 77 A 8 G N 38.8 15.5 −16.4 77 A 8 G CA 38.7 16.5 −15.4 76 A 8 G C 39.4 16.1 −14.1 75 A 8 G O 39.8 14.9 −14.0 75 A 9 P N 39.5 16.9 −13.1 75 A 9 P CD 38.9 18.3 −13.0 74 A 9 P CA 40.1 16.6 −11.8 74 A 9 P CB 40.1 17.9 −11.0 74 A 9 P CG 38.8 18.5 −11.5 74 A 9 P C 39.4 15.5 −11.0 74 A 9 P O 38.1 15.4 −11.1 74 A 10 E N 40.1 14.6 −10.4 73 A 10 E CA 39.5 13.5 −9.6 73 A 10 E CB 40.6 12.6 −9.1 73 A 10 E CG 41.3 11.7 −10.2 75 A 10 E CD 42.2 10.7 −9.6 76 A 10 E OE1 41.7 9.8 −8.8 75 A 10 E OE2 43.4 10.7 −9.8 76 A 10 E C 38.7 14.0 −8.5 72 A 10 E O 39.1 15.0 −7.8 72 A 11 M N 37.6 13.4 −8.2 71 A 11 M CA 36.8 13.8 −7.0 71 A 11 M CB 35.3 14.0 −7.5 71 A 11 M CG 35.2 15.1 −8.6 70 A 11 M SD 35.5 16.7 −8.1 70 A 11 M CE 33.9 17.2 −7.5 69 A 11 M C 36.8 12.7 −6.0 71 A 11 M O 37.0 11.5 −6.3 71 A 12 V N 36.5 13.1 −4.7 70 A 12 V CA 36.5 12.2 −3.6 70 A 12 V CB 37.8 12.1 −2.9 70 A 12 V CG1 37.7 11.2 −1.7 71 A 12 V CG2 38.9 11.5 −3.9 70 A 12 V C 35.4 12.7 −2.6 71 A 12 V O 35.7 13.7 −1.9 72 A 13 R N 34.3 12.0 −2.6 71 A 13 R CA 33.2 12.4 −1.7 71 A 13 R CB 33.7 12.4 −0.2 72 A 13 R CG 33.7 11.0 0.4 74 A 13 R CD 34.7 10.1 −0.2 75 A 13 R NE 34.7 8.8 0.4 76 A 13 R CZ 35.5 7.8 0.1 76 A 13 R NH1 36.4 7.9 −0.9 75 A 13 R NH2 35.5 6.6 0.7 75 A 13 R C 32.7 13.8 −2.0 71 A 13 R O 32.5 14.7 −1.1 71 A 14 G N 32.5 14.0 −3.3 70 A 14 G CA 31.9 15.3 −3.8 70 A 14 G C 33.0 16.4 −3.9 70 A 14 G O 32.7 17.4 −4.6 70 A 15 Q N 34.1 16.3 −3.2 69 A 15 Q CA 35.1 17.4 −3.2 67 A 15 Q CB 35.7 17.6 −1.8 69 A 15 Q CG 34.7 17.9 −0.8 71 A 15 Q CD 35.3 18.3 0.5 73 A 15 Q OE1 36.2 17.6 1.1 73 A 15 Q NE2 34.9 19.4 1.1 73 A 15 Q C 36.2 17.0 −4.2 65 A 15 Q O 36.4 15.9 −4.6 65 A 16 V N 36.9 18.1 −4.7 63 A 16 V CA 38.0 17.9 −5.7 61 A 16 V CB 38.2 19.2 −6.5 62 A 16 V CG1 39.3 19.0 −7.5 61 A 16 V CG2 36.9 19.7 −7.1 61 A 16 V C 39.3 17.6 −5.0 61 A 16 V O 39.7 18.3 −4.1 60 A 17 F N 39.8 16.4 −5.4 60 A 17 F CA 41.1 16.0 −4.8 59 A 17 F CB 40.9 14.8 −3.9 57 A 17 F CG 42.0 14.6 −2.9 55 A 17 F CD1 42.0 15.3 −1.7 53 A 17 F CD2 43.1 13.8 −3.2 55 A 17 F CE1 43.0 15.1 −0.8 54 A 17 F CE2 44.2 13.7 −2.3 55 A 17 F CZ 44.1 14.3 −1.0 53 A 17 F C 42.0 15.6 −6.0 59 A 17 F O 42.2 14.5 −6.3 59 A 18 D N 42.5 16.7 −6.7 59 A 18 D CA 43.3 16.5 −7.9 60 A 18 D CB 43.0 17.5 −8.9 61 A 18 D CG 43.5 17.2 −10.3 61 A 18 D OD1 43.3 16.1 −10.7 61 A 18 D OD2 44.2 18.1 −10.9 61 A 18 D C 44.8 16.5 −7.6 60 A 18 D O 45.4 17.5 −7.6 60 A 19 V N 45.3 15.3 −7.3 61 A 19 V CA 46.8 15.2 −6.9 62 A 19 V CB 47.0 14.4 −5.7 61 A 19 V CG1 46.3 15.0 −4.5 61 A 19 V CG2 46.5 12.9 −5.9 61 A 19 V C 47.5 14.5 −8.1 63 A 19 V O 48.7 14.4 −8.1 63 A 20 G N 46.7 14.0 −9.0 64 A 20 G CA 47.2 13.3 −10.2 65 A 20 G C 48.4 14.0 −10.8 65 A 20 G O 48.6 15.2 −10.5 66 A 21 P N 49.2 13.3 −11.6 66 A 21 P CD 50.1 13.9 −12.5 66 A 21 P CA 49.0 11.9 −11.9 66 A 21 P CB 49.3 11.8 −13.4 66 A 21 P CG 50.5 12.7 −13.4 66 A 21 P C 49.8 10.9 −11.1 66 A 21 P O 49.5 9.7 −10.9 66 A 22 R N 50.9 11.4 −10.6 65 A 22 R CA 51.9 10.7 −9.8 63 A 22 R CB 53.0 11.6 −9.3 62 A 22 R CG 54.0 10.9 −8.4 62 A 22 R CD 55.1 11.9 −7.9 61 A 22 R NE 56.0 11.2 −6.9 62 A 22 R CZ 57.0 11.9 −6.3 61 A 22 R NH1 57.2 13.2 −6.5 62 A 22 R NH2 57.7 11.2 −5.4 62 A 22 R C 51.2 9.9 −8.6 63 A 22 R O 51.9 9.1 −8.0 63 A 23 Y N 50.0 10.3 −8.3 63 A 23 Y CA 49.3 9.6 −7.2 64 A 23 Y CB 49.2 10.6 −6.0 61 A 23 Y CG 50.6 11.2 −5.6 58 A 23 Y CD1 51.6 10.5 −5.0 57 A 23 Y CE1 52.8 11.0 −4.6 54 A 23 Y CD2 50.9 12.6 −6.0 56 A 23 Y CE2 52.1 13.1 −5.6 53 A 23 Y CZ 53.1 12.3 −5.0 54 A 23 Y OH 54.3 12.9 −4.7 51 A 23 Y C 47.9 9.2 −7.6 66 A 23 Y O 47.1 10.0 −8.2 66 A 24 T N 47.5 8.0 −7.2 68 A 24 T CA 46.1 7.5 −7.5 70 A 24 T CB 46.1 6.7 −8.8 71 A 24 T OG1 47.1 5.6 −8.7 71 A 24 T CG2 46.4 7.6 −10.0 71 A 24 T C 45.5 6.7 −6.3 71 A 24 T O 46.2 6.5 −5.3 72 A 25 N N 44.3 6.1 −6.6 73 A 25 N CA 43.7 5.3 −5.6 74 A 25 N CB 44.5 4.0 −5.2 75 A 25 N CG 44.6 3.1 −6.4 76 A 25 N OD1 45.2 3.4 −7.5 76 A 25 N ND2 44.2 1.9 −6.2 76 A 25 N C 43.3 6.0 −4.3 74 A 25 N O 43.4 5.5 −3.2 74 A 26 L N 43.0 7.3 −4.4 75 A 26 L CA 42.6 8.1 −3.3 76 A 26 L CB 42.2 9.5 −3.8 76 A 26 L CG 43.1 10.2 −4.8 76 A 26 L CD1 42.5 11.4 −5.4 76 A 26 L CD2 44.4 10.5 −4.1 75 A 26 L C 41.5 7.5 −2.4 76 A 26 L O 40.5 7.0 −2.9 77 A 27 S N 41.8 7.5 −1.1 75 A 27 S CA 40.8 7.0 −0.2 75 A 27 S CB 41.3 5.5 0.2 75 A 27 S OG 40.3 5.0 1.1 75 A 27 S C 40.7 7.8 1.1 75 A 27 S O 41.7 8.2 1.7 74 A 28 Y N 39.5 8.3 1.4 75 A 28 Y CA 39.2 9.1 2.5 76 A 28 Y CB 37.7 9.3 2.7 75 A 28 Y CG 37.4 10.4 3.7 75 A 28 Y CD1 37.5 11.8 3.2 75 A 28 Y CE1 37.2 12.8 4.1 76 A 28 Y CD2 36.9 10.2 5.0 75 A 28 Y CE2 36.6 11.3 5.8 76 A 28 Y CZ 36.8 12.6 5.4 76 A 28 Y OH 36.5 13.6 6.2 77 A 28 Y C 39.9 8.6 3.8 76 A 28 Y O 40.0 7.4 4.0 76 A 29 I N 40.4 9.5 4.6 76 A 29 I CA 41.0 9.2 5.9 77 A 29 I CB 42.5 9.2 5.8 76 A 29 I CG2 43.2 8.8 7.1 77 A 29 I CG1 43.0 8.3 4.7 75 A 29 I CD1 44.5 8.3 4.5 74 A 29 I C 40.6 10.1 7.0 78 A 29 I O 40.6 9.8 8.2 79 A 30 G N 40.3 11.4 6.7 79 A 30 G CA 39.9 12.4 7.6 81 A 30 G C 40.0 13.8 7.0 83 A 30 G O 40.3 13.9 5.8 83 A 31 E N 39.6 14.8 7.8 84 A 31 E CA 39.5 16.1 7.3 86 A 31 E CB 38.1 16.5 6.7 86 A 31 E CG 38.1 17.7 5.8 87 A 31 E CD 36.7 18.0 5.3 87 A 31 E OE1 35.7 18.1 6.1 87 A 31 E OE2 36.6 18.1 4.0 87 A 31 E C 39.9 17.2 8.3 87 A 31 E O 40.6 16.8 9.3 87 A 32 G N 39.4 18.4 8.2 88 A 32 G CA 39.7 19.5 9.1 88 A 32 G C 39.1 20.8 8.7 89 A 32 G O 38.6 20.9 7.6 89 A 36 M N 40.6 17.7 3.8 53 A 36 M CA 40.5 16.3 3.4 55 A 36 M CB 39.6 16.1 2.2 56 A 36 M CG 39.4 14.7 1.7 59 A 36 M SD 38.1 14.5 0.5 63 A 36 M CE 38.8 15.1 −1.0 63 A 36 M C 41.8 15.6 3.2 55 A 36 M O 42.7 16.0 2.5 54 A 37 V N 42.0 14.4 3.9 55 A 37 V CA 43.2 13.6 3.8 55 A 37 V CB 43.9 13.4 5.1 54 A 37 V CG1 45.2 12.7 5.0 53 A 37 V CG2 44.1 14.8 5.8 53 A 37 V C 42.9 12.3 3.1 57 A 37 V O 42.0 11.6 3.6 57 A 38 C N 43.7 11.9 2.1 58 A 38 C CA 43.5 10.7 1.5 60 A 38 C CB 43.0 10.9 0.0 61 A 38 C SG 41.4 11.6 −0.1 63 A 38 C C 44.9 9.9 1.4 61 A 38 C O 45.9 10.5 1.3 60 A 39 S N 44.8 8.6 1.4 62 A 39 S CA 45.9 7.7 1.3 64 A 39 S CB 45.7 6.4 2.0 65 A 39 S OG 44.6 5.7 1.6 64 A 39 S C 46.0 7.4 −0.2 66 A 39 S O 45.2 6.7 −0.8 67 A 40 A N 47.0 8.0 −0.9 67 A 40 A CA 47.2 7.9 −2.3 68 A 40 A CB 47.5 9.2 −3.0 68 A 40 A C 48.3 6.9 −2.6 69 A 40 A O 49.2 6.7 −1.8 70 A 41 Y N 48.2 6.2 −3.7 70 A 41 Y CA 49.3 5.3 −4.1 71 A 41 Y CB 48.7 4.2 −5.0 72 A 41 Y CG 49.6 3.0 −5.3 73 A 41 Y CD1 49.9 2.1 −4.3 73 A 41 Y CE1 50.8 1.0 −4.6 74 A 41 Y CD2 50.3 2.9 −6.5 74 A 41 Y CE2 51.2 1.9 −6.8 74 A 41 Y CZ 51.4 1.0 −5.8 75 A 41 Y OH 52.3 −0.0 −6.0 75 A 41 Y C 50.3 6.0 −4.9 70 A 41 Y O 50.1 6.4 −6.1 70 A 42 D N 51.4 6.3 −4.3 70 A 42 D CA 52.5 7.1 −5.0 70 A 42 D CB 53.7 7.2 −4.1 70 A 42 D CG 54.8 8.1 −4.7 70 A 42 D OD1 55.2 7.7 −5.8 70 A 42 D OD2 55.3 9.0 −4.0 70 A 42 D C 52.9 6.2 −6.2 71 A 42 D O 53.7 5.3 −6.1 71 A 43 N N 52.4 6.6 −7.4 71 A 43 N CA 52.7 5.8 −8.6 71 A 43 N CB 51.7 6.3 −9.7 71 A 43 N CG 50.2 6.1 −9.3 71 A 43 N OD1 49.8 5.0 −9.0 72 A 43 N ND2 49.5 7.2 −9.4 72 A 43 N C 54.1 6.0 −9.0 71 A 43 N O 54.4 5.9 −10.2 71 A 44 L N 55.0 6.3 −8.1 70 A 44 L CA 56.4 6.5 −8.4 68 A 44 L CB 56.8 7.9 −8.3 67 A 44 L CG 58.3 8.3 −8.7 66 A 44 L CD1 58.3 9.8 −8.9 65 A 44 L CD2 59.2 7.9 −7.5 65 A 44 L C 57.2 5.7 −7.3 69 A 44 L O 57.1 6.0 −6.1 68 A 46 K N 55.9 3.6 −5.8 68 A 46 K CA 55.7 2.2 −5.7 69 A 46 K CB 57.0 1.4 −5.9 70 A 46 K CG 58.0 1.6 −4.8 71 A 46 K CD 58.8 2.9 −4.9 71 A 46 K CE 58.1 4.1 −4.2 71 A 46 K NZ 58.9 5.3 −4.4 71 A 46 K C 55.2 1.9 −4.2 67 A 46 K O 55.0 0.7 −3.9 68 A 47 V N 55.0 3.0 −3.5 65 A 47 V CA 54.5 2.8 −2.1 62 A 47 V CB 55.6 3.1 −1.1 63 A 47 V CG1 56.2 4.5 −1.3 63 A 47 V CG2 55.1 3.0 0.3 63 A 47 V C 53.4 3.9 −1.9 60 A 47 V O 53.4 4.9 −2.4 59 A 48 R N 52.4 3.5 −1.0 57 A 48 R CA 51.3 4.4 −0.7 55 A 48 R CB 50.1 3.7 −0.2 57 A 48 R CG 49.6 2.6 −1.1 58 A 48 R CD 48.2 2.2 −0.6 60 A 48 R NE 47.2 3.1 −1.0 61 A 48 R CZ 46.1 3.4 −0.2 62 A 48 R NH1 46.0 2.8 1.0 63 A 48 R NH2 45.2 4.2 −0.7 62 A 48 R C 51.8 5.5 0.3 53 A 48 R O 52.6 5.2 1.2 52 A 49 V N 51.3 6.7 0.1 49 A 49 V CA 51.6 7.8 0.9 45 A 49 V CB 52.5 8.9 0.2 44 A 49 V CG1 53.8 8.3 −0.3 42 A 49 V CG2 51.7 9.4 −1.0 46 A 49 V C 50.3 8.5 1.4 42 A 49 V O 49.2 8.1 1.1 41 A 50 A N 50.5 9.5 2.3 39 A 50 A CA 49.4 10.3 2.8 37 A 50 A CB 49.5 10.4 4.3 35 A 50 A C 49.4 11.6 2.1 36 A 50 A O 50.5 12.3 2.0 33 A 51 I N 48.3 12.1 1.6 36 A 51 I CA 48.2 13.4 1.0 36 A 51 I CB 47.9 13.3 −0.5 35 A 51 I CG2 47.7 14.7 −1.1 33 A 51 I CG1 49.0 12.6 −1.3 37 A 51 I CD1 48.8 12.4 −2.8 38 A 51 I C 47.1 14.3 1.7 35 A 51 I O 46.0 13.9 1.8 35 A 52 K N 47.6 15.4 2.1 35 A 52 K CA 46.7 16.4 2.8 36 A 52 K CB 47.4 16.8 4.1 38 A 52 K CG 46.6 17.8 4.9 41 A 52 K CD 47.6 18.7 5.7 44 A 52 K CE 48.6 17.9 6.5 44 A 52 K NZ 49.4 18.8 7.4 43 A 52 K C 46.4 17.6 1.9 35 A 52 K O 47.3 18.3 1.5 33 A 53 K N 45.1 17.8 1.7 35 A 53 K CA 44.7 18.9 0.9 36 A 53 K CB 43.4 18.6 0.0 39 A 53 K CG 42.9 19.8 −0.8 42 A 53 K CD 41.6 19.5 −1.5 42 A 53 K CE 41.2 20.7 −2.3 44 A 53 K NZ 39.9 20.5 −3.1 45 A 53 K C 44.4 20.1 1.8 35 A 53 K O 43.6 20.0 2.7 36 A 54 I N 45.0 21.2 1.5 34 A 54 I CA 44.8 22.4 2.3 35 A 54 I CB 46.2 22.9 2.9 34 A 54 I CG2 46.0 24.0 3.9 34 A 54 I CG1 46.8 21.7 3.6 35 A 54 I CD1 48.2 22.0 4.2 35 A 54 I C 44.3 23.6 1.5 34 A 54 I O 44.7 23.9 0.4 33 A 55 S N 43.3 24.3 2.0 35 A 55 S CA 42.6 25.4 1.4 36 A 55 S CB 41.2 25.0 0.9 35 A 55 S OG 41.3 23.9 0.1 36 A 55 S C 42.5 26.5 2.5 36 A 55 S O 41.5 26.7 3.1 38 A 56 P N 43.6 27.3 2.7 37 A 56 P CD 45.0 26.9 2.2 38 A 56 P CA 43.7 28.3 3.7 37 A 56 P CB 45.0 28.0 4.4 37 A 56 P CG 45.9 27.8 3.1 38 A 56 P C 43.7 29.8 3.2 37 A 56 P O 43.6 30.7 4.0 36 A 57 F N 43.9 30.0 1.9 37 A 57 F CA 44.0 31.3 1.4 38 A 57 F CB 44.2 31.2 −0.1 35 A 57 F CG 45.4 30.4 −0.5 32 A 57 F CD1 46.7 30.7 0.0 32 A 57 F CD2 45.3 29.2 −1.3 31 A 57 F CE1 47.8 29.9 −0.2 30 A 57 F CE2 46.4 28.4 −1.5 31 A 57 F CZ 47.6 28.7 −1.0 30 A 57 F C 42.9 32.4 1.7 39 A 57 F O 43.1 33.5 1.4 38 A 58 E N 41.7 31.9 2.2 42 A 58 E CA 40.6 32.8 2.5 46 A 58 E CB 39.3 32.0 2.4 47 A 58 E CG 39.0 31.7 0.9 53 A 58 E CD 38.7 30.2 0.8 58 A 58 E OE1 37.7 29.7 1.4 60 A 58 E OE2 39.5 29.5 0.0 59 A 58 E C 40.7 33.4 3.9 46 A 58 E O 39.9 34.2 4.3 46 A 59 H N 41.8 33.1 4.7 46 A 59 H CA 42.0 33.6 6.0 46 A 59 H CB 41.3 32.8 7.0 48 A 59 H CG 39.8 32.8 6.9 51 A 59 H CD2 38.9 31.8 6.5 51 A 59 H ND1 39.0 33.9 7.1 51 A 59 H CE1 37.7 33.6 6.8 52 A 59 H NE2 37.7 32.4 6.5 51 A 59 H C 43.5 33.7 6.4 45 A 59 H O 44.3 32.8 6.1 45 A 60 Q N 43.9 34.8 7.0 44 A 60 Q CA 45.2 35.1 7.4 46 A 60 Q CB 45.4 36.4 8.1 46 A 60 Q CG 46.8 36.6 8.7 48 A 60 Q CD 46.9 37.9 9.6 50 A 60 Q OE1 46.0 38.2 10.4 52 A 60 Q NE2 47.9 38.7 9.3 51 A 60 Q C 45.8 34.0 8.4 45 A 60 Q O 46.9 33.5 8.2 45 A 61 T N 44.9 33.6 9.3 45 A 61 T CA 45.3 32.6 10.3 45 A 61 T CB 44.2 32.4 11.4 45 A 61 T OG1 43.0 32.0 10.7 49 A 61 T CG2 44.0 33.7 12.2 44 A 61 T C 45.7 31.3 9.7 45 A 61 T O 46.7 30.7 10.0 45 A 62 Y N 44.8 30.8 8.8 44 A 62 Y CA 45.1 29.5 8.1 44 A 62 Y CB 43.9 29.1 7.2 48 A 62 Y CG 42.6 28.9 8.0 52 A 62 Y CD1 42.6 28.0 9.1 55 A 62 Y CE1 41.4 27.8 9.8 58 A 62 Y CD2 41.5 29.6 7.7 55 A 62 Y CE2 40.3 29.4 8.4 58 A 62 Y CZ 40.3 28.6 9.5 59 A 62 Y OH 39.1 28.4 10.2 61 A 62 Y C 46.4 29.6 7.3 42 A 62 Y O 47.1 28.6 7.1 39 A 63 C N 46.6 30.8 6.7 38 A 63 C CA 47.8 31.0 5.9 38 A 63 C CB 47.7 32.4 5.2 37 A 63 C SG 46.6 32.4 3.8 33 A 63 C C 49.1 31.0 6.8 37 A 63 C O 50.1 30.4 6.4 36 A 64 Q N 49.0 31.6 7.9 35 A 64 Q CA 50.1 31.7 8.8 35 A 64 Q CB 49.8 32.6 10.1 37 A 64 Q CG 49.5 34.0 9.7 40 A 64 Q CD 49.1 34.8 10.9 44 A 64 Q OE1 48.2 34.5 11.6 45 A 64 Q NE2 49.8 36.0 11.1 44 A 64 Q C 50.5 30.2 9.3 33 A 64 Q O 51.6 29.8 9.3 34 A 65 R N 49.4 29.5 9.7 32 A 65 R CA 49.6 28.1 10.2 33 A 65 R CB 48.3 27.6 10.7 34 A 65 R CG 47.6 28.4 11.8 38 A 65 R CD 48.4 28.7 13.0 41 A 65 R NE 47.6 29.5 14.0 44 A 65 R CZ 48.1 29.9 15.2 45 A 65 R NH1 49.3 29.5 15.6 46 A 65 R NH2 47.3 30.6 16.0 42 A 65 R C 50.1 27.2 9.1 32 A 65 R O 51.1 26.4 9.3 29 A 66 T N 49.6 27.3 7.9 29 A 66 T CA 50.0 26.5 6.7 29 A 66 T CB 49.2 26.8 5.5 30 A 66 T OG1 47.8 26.4 5.7 29 A 66 T CG2 49.8 26.1 4.3 29 A 66 T C 51.5 26.8 6.4 28 A 66 T O 52.3 25.9 6.2 27 A 67 L N 51.8 28.1 6.4 26 A 67 L CA 53.2 28.5 6.1 25 A 67 L CB 53.2 30.0 5.9 25 A 67 L CG 54.6 30.6 5.6 24 A 67 L CD1 55.1 30.0 4.3 26 A 67 L CD2 54.5 32.1 5.5 26 A 67 L C 54.2 28.1 7.1 26 A 67 L O 55.3 27.7 6.8 25 A 68 R N 53.8 28.2 8.4 25 A 68 R CA 54.7 27.8 9.5 28 A 68 R CB 54.1 28.0 10.9 30 A 68 R CG 53.9 29.5 11.2 34 A 68 R CD 54.6 29.9 12.5 37 A 68 R NE 54.3 31.3 12.9 38 A 68 R CZ 53.1 31.7 13.1 38 A 68 R NH1 52.0 30.9 13.0 38 A 68 R NH2 52.9 33.0 13.4 38 A 68 R C 55.1 26.3 9.3 26 A 68 R O 56.3 25.9 9.4 26 A 69 E N 54.1 25.5 9.2 25 A 69 E CA 54.3 24.0 9.0 27 A 69 E CB 53.0 23.3 8.8 26 A 69 E CG 53.3 21.8 8.7 30 A 69 E CD 52.0 20.9 8.8 31 A 69 E OE1 51.1 21.1 8.0 36 A 69 E OE2 52.0 20.1 9.8 27 A 69 E C 55.2 23.7 7.8 27 A 69 E O 56.1 22.9 8.0 26 A 70 I N 54.9 24.3 6.7 25 A 70 I CA 55.8 24.1 5.5 25 A 70 I CB 55.2 24.8 4.3 24 A 70 I CG2 56.1 24.7 3.1 25 A 70 I CG1 53.8 24.2 3.9 23 A 70 I CD1 53.1 24.9 2.7 27 A 70 I C 57.2 24.4 5.7 24 A 70 I O 58.1 23.6 5.5 25 A 71 K N 57.4 25.7 6.2 26 A 71 K CA 58.8 26.2 6.4 26 A 71 K CB 58.8 27.6 6.9 28 A 71 K CG 58.2 28.6 6.0 33 A 71 K CD 58.4 30.0 6.5 36 A 71 K CE 59.9 30.4 6.4 39 A 71 K NZ 60.1 31.8 6.8 42 A 71 K C 59.6 25.3 7.4 26 A 71 K O 60.7 24.9 7.1 25 A 72 I N 58.9 24.9 8.5 23 A 72 I CA 59.5 24.1 9.5 24 A 72 I CB 58.6 24.0 10.8 25 A 72 I CG2 59.1 23.0 11.7 26 A 72 I CG1 58.7 25.4 11.5 26 A 72 I CD1 57.7 25.6 12.6 27 A 72 I C 59.8 22.7 9.0 23 A 72 I O 61.0 22.2 9.1 25 A 73 L N 58.8 22.0 8.5 21 A 73 L CA 59.0 20.6 8.1 23 A 73 L CB 57.7 20.0 7.7 22 A 73 L CG 56.7 19.8 8.9 22 A 73 L CD1 55.5 19.0 8.5 23 A 73 L CD2 57.4 19.2 10.1 22 A 73 L C 59.9 20.5 6.9 24 A 73 L O 60.6 19.4 6.7 26 A 74 L N 60.1 21.5 6.1 25 A 74 L CA 61.0 21.4 4.9 26 A 74 L CB 60.7 22.5 3.9 24 A 74 L CG 59.4 22.3 3.0 24 A 74 L CD1 59.4 23.4 2.0 23 A 74 L CD2 59.5 20.9 2.4 24 A 74 L C 62.4 21.5 5.4 27 A 74 L O 63.3 21.0 4.8 28 A 75 R N 62.6 22.2 6.6 27 A 75 R CA 63.9 22.4 7.1 29 A 75 R CB 64.1 23.7 7.8 31 A 75 R CG 65.5 23.9 8.3 37 A 75 R CD 65.8 25.2 9.1 40 A 75 R NE 65.6 26.4 8.2 42 A 75 R CZ 65.9 27.6 8.6 41 A 75 R NH1 66.5 27.8 9.7 40 A 75 R NH2 65.7 28.6 7.8 43 A 75 R C 64.3 21.2 8.0 28 A 75 R O 65.5 21.0 8.3 30 A 76 F N 63.3 20.5 8.5 26 A 76 F CA 63.6 19.4 9.4 24 A 76 F CB 62.4 19.2 10.4 20 A 76 F CG 62.3 20.2 11.5 18 A 76 F CD1 63.2 21.2 11.6 18 A 76 F CD2 61.3 20.1 12.5 19 A 76 F CE1 63.2 22.2 12.6 19 A 76 F CE2 61.3 21.0 13.5 20 A 76 F CZ 62.2 22.0 13.6 16 A 76 F C 63.8 18.0 8.7 24 A 76 F O 63.2 17.8 7.6 22 A 77 R N 64.6 17.2 9.3 23 A 77 R CA 64.9 15.9 8.8 25 A 77 R CB 66.1 15.9 7.8 28 A 77 R CG 66.3 14.6 7.0 36 A 77 R CD 67.4 14.8 6.0 43 A 77 R NE 67.6 13.5 5.2 49 A 77 R CZ 68.1 12.4 5.7 51 A 77 R NH1 68.3 12.3 7.0 51 A 77 R NH2 68.2 11.3 4.9 52 A 77 R C 65.3 15.0 10.0 23 A 77 R O 66.4 15.1 10.5 22 A 78 H N 64.3 14.2 10.5 21 A 78 H CA 64.5 13.4 11.7 21 A 78 H CB 64.3 14.3 12.9 19 A 78 H CG 64.6 13.6 14.2 20 A 78 H CD2 65.7 13.8 15.0 19 A 78 H ND1 63.8 12.6 14.8 19 A 78 H CE1 64.4 12.2 15.9 20 A 78 H NE2 65.6 12.9 16.1 19 A 78 H C 63.6 12.2 11.6 20 A 78 H O 62.4 12.3 11.2 18 A 79 E N 64.1 11.1 12.1 19 A 79 E CA 63.3 9.8 12.0 21 A 79 E CB 64.1 8.7 12.7 24 A 79 E CG 65.4 8.3 12.0 31 A 79 E CD 65.9 7.0 12.5 34 A 79 E OE1 65.8 6.7 13.7 33 A 79 E OE2 66.4 6.2 11.7 38 A 79 E C 61.9 9.9 12.8 18 A 79 E O 61.0 9.3 12.3 17 A 80 N N 61.9 10.7 13.9 17 A 80 N CA 60.7 10.8 14.6 17 A 80 N CB 61.0 10.7 16.1 16 A 80 N CG 61.7 9.4 16.5 15 A 80 N OD1 62.9 9.5 16.9 17 A 80 N ND2 61.1 8.3 16.3 15 A 80 N C 59.8 12.0 14.3 18 A 80 N O 59.0 12.4 15.1 18 A 81 I N 60.1 12.6 13.2 19 A 81 I CA 59.4 13.8 12.8 20 A 81 I CB 60.3 15.1 12.8 21 A 81 I CG2 59.5 16.3 12.2 19 A 81 I CG1 60.7 15.3 14.2 21 A 81 I CD1 61.7 16.5 14.3 21 A 81 I C 58.9 13.5 11.4 20 A 81 I O 59.7 13.2 10.5 20 A 82 I N 57.5 13.7 11.2 20 A 82 I CA 57.0 13.4 9.8 22 A 82 I CB 55.4 13.6 9.8 22 A 82 I CG2 55.0 15.0 9.9 20 A 82 I CG1 54.9 13.0 8.5 22 A 82 I CD1 55.0 11.4 8.4 20 A 82 I C 57.6 14.5 8.9 23 A 82 I O 57.7 15.6 9.3 25 A 83 G N 58.0 14.1 7.7 26 A 83 G CA 58.6 15.1 6.8 29 A 83 G C 57.5 15.4 5.7 29 A 83 G O 56.4 15.0 5.8 29 A 84 I N 58.0 16.2 4.8 29 A 84 I CA 57.1 16.6 3.7 28 A 84 I CB 56.9 18.1 3.5 27 A 84 I CG2 56.3 18.4 2.2 26 A 84 I CG1 56.0 18.6 4.6 27 A 84 I CD1 55.8 20.1 4.6 24 A 84 I C 57.9 16.0 2.5 29 A 84 I O 59.0 16.5 2.2 28 A 85 N N 57.3 15.0 1.8 28 A 85 N CA 57.9 14.4 0.6 31 A 85 N CB 57.3 13.0 0.4 31 A 85 N CG 57.5 12.1 1.6 31 A 85 N OD1 57.0 11.0 1.7 31 A 85 N ND2 58.2 12.6 2.6 29 A 85 N C 57.7 15.2 −0.7 32 A 85 N O 58.6 15.1 −1.5 31 A 86 D N 56.6 15.9 −0.7 32 A 86 D CA 56.3 16.7 −1.9 32 A 86 D CB 56.0 15.7 −3.1 32 A 86 D CG 55.7 16.3 −4.4 33 A 86 D OD1 56.3 17.4 −4.7 36 A 86 D OD2 54.8 15.8 −5.1 36 A 86 D C 55.1 17.6 −1.6 30 A 86 D O 54.4 17.4 −0.7 28 A 87 I N 55.0 18.7 −2.4 30 A 87 I CA 54.0 19.7 −2.3 28 A 87 I CB 54.4 21.0 −1.6 28 A 87 I CG2 53.3 21.9 −1.5 25 A 87 I CG1 55.0 20.7 −0.3 27 A 87 I CD1 55.5 21.9 0.4 27 A 87 I C 53.4 19.9 −3.7 31 A 87 I O 54.2 20.3 −4.6 30 A 88 I N 52.1 19.8 −3.8 30 A 88 I CA 51.4 20.0 −5.1 31 A 88 I CB 50.5 18.8 −5.4 33 A 88 I CG2 49.8 19.0 −6.8 34 A 88 I CG1 51.4 17.5 −5.5 34 A 88 I CD1 50.6 16.2 −5.6 35 A 88 I C 50.5 21.2 −5.1 30 A 88 I O 49.8 21.5 −4.2 31 A 89 R N 50.7 22.1 −6.1 30 A 89 R CA 49.9 23.3 −6.3 28 A 89 R CB 50.3 24.3 −5.2 28 A 89 R CG 51.7 24.7 −5.1 28 A 89 R CD 52.3 25.5 −6.2 27 A 89 R NE 53.5 26.2 −5.9 28 A 89 R CZ 54.3 26.8 −6.8 30 A 89 R NH1 54.0 26.7 −8.1 26 A 89 R NH2 55.4 27.4 −6.4 28 A 89 R C 50.1 23.8 −7.7 29 A 89 R O 51.0 23.4 −8.4 28 A 90 A N 49.2 24.7 −8.1 28 A 90 A CA 49.2 25.3 −9.4 27 A 90 A CB 48.0 26.2 −9.6 25 A 90 A C 50.5 26.0 −9.8 28 A 90 A O 51.2 26.5 −8.9 28 A 91 P N 50.8 26.1 −11.1 29 A 91 P CD 50.1 25.6 −12.2 30 A 91 P CA 52.0 26.8 −11.5 29 A 91 P CB 52.1 26.4 −13.0 29 A 91 P CG 50.7 26.3 −13.4 28 A 91 P C 52.1 28.3 −11.3 28 A 91 P O 53.2 28.9 −11.3 29 A 92 T N 50.9 28.9 −11.0 26 A 92 T CA 50.9 30.3 −10.8 26 A 92 T CB 50.2 31.1 −12.0 26 A 92 T OG1 48.8 30.8 −12.1 25 A 92 T CG2 50.9 30.7 −13.3 23 A 92 T C 50.1 30.6 −9.5 27 A 92 T O 49.3 29.9 −9.1 27 A 93 I N 50.4 31.8 −8.9 28 A 93 I CA 49.7 32.2 −7.7 30 A 93 I CB 50.3 33.5 −7.1 33 A 93 I CG2 50.2 34.6 −8.2 34 A 93 I CG1 49.6 33.9 −5.8 35 A 93 I CD1 50.2 35.0 −5.1 37 A 93 I C 48.2 32.4 −8.0 29 A 93 I O 47.4 32.0 −7.2 28 A 94 E N 47.9 33.0 −9.1 29 A 94 E CA 46.5 33.2 −9.5 29 A 94 E CB 46.4 34.0 −10.9 31 A 94 E CG 47.1 35.3 −10.9 33 A 94 E CD 48.5 35.3 −11.3 35 A 94 E OE1 49.2 34.3 −11.1 35 A 94 E OE2 49.0 36.4 −11.7 37 A 94 E C 45.7 32.0 −9.6 29 A 94 E O 44.5 32.0 −9.2 29 A 95 Q N 46.3 30.9 −10.0 27 A 95 Q CA 45.5 29.6 −10.2 27 A 95 Q CB 46.0 28.8 −11.4 27 A 95 Q CG 46.1 29.7 −12.6 30 A 95 Q CD 46.7 28.9 −13.8 30 A 95 Q OE1 46.0 28.1 −14.4 31 A 95 Q NE2 48.0 29.0 −14.0 30 A 95 Q C 45.6 28.7 −8.9 27 A 95 Q O 45.0 27.7 −8.9 25 A 96 M N 46.5 29.1 −8.0 26 A 96 M CA 46.6 28.3 −6.8 27 A 96 M CB 48.0 28.6 −6.1 25 A 96 M CG 48.2 27.9 −4.8 25 A 96 M SD 49.9 28.1 −4.1 27 A 96 M CE 49.9 29.8 −3.6 25 A 96 M C 45.5 28.6 −5.7 27 A 96 M O 45.5 29.7 −5.1 26 A 97 K N 44.6 27.7 −5.6 28 A 97 K CA 43.5 27.9 −4.6 31 A 97 K CB 42.2 27.7 −5.3 33 A 97 K CG 41.9 28.7 −6.4 35 A 97 K CD 42.2 30.1 −5.9 39 A 97 K CE 42.2 31.2 −7.0 43 A 97 K NZ 42.8 32.5 −6.6 41 A 97 K C 43.7 26.8 −3.5 30 A 97 K O 43.0 27.0 −2.4 30 A 98 D N 44.5 25.8 −3.7 30 A 98 D CA 44.7 24.8 −2.7 32 A 98 D CB 43.8 23.5 −3.0 32 A 98 D CG 42.4 23.9 −3.4 36 A 98 D OD1 42.2 24.3 −4.6 37 A 98 D OD2 41.5 23.7 −2.6 37 A 98 D C 46.2 24.4 −2.8 31 A 98 D O 46.9 24.7 −3.7 30 A 99 V N 46.6 23.6 −1.8 31 A 99 V CA 47.9 23.1 −1.7 31 A 99 V CB 48.9 23.9 −0.9 33 A 99 V CG1 50.2 23.3 −0.7 35 A 99 V CG2 49.1 25.3 −1.5 33 A 99 V C 47.9 21.7 −1.1 31 A 99 V O 47.3 21.5 −0.1 31 A 100 Y N 48.5 20.7 −1.8 30 A 100 Y CA 48.5 19.3 −1.3 30 A 100 Y CB 48.2 18.3 −2.4 32 A 100 Y CG 46.8 18.5 −3.1 36 A 100 Y CD1 46.7 19.6 −4.1 37 A 100 Y CE1 45.4 19.7 −4.7 39 A 100 Y CD2 45.7 17.7 −2.8 37 A 100 Y CE2 44.5 17.9 −3.5 38 A 100 Y CZ 44.4 18.9 −4.4 40 A 100 Y OH 43.2 19.1 −5.0 42 A 100 Y C 49.9 19.0 −0.8 30 A 100 Y O 50.9 19.1 −1.4 27 A 101 I N 49.9 18.5 0.5 29 A 101 I CA 51.1 18.1 1.1 29 A 101 I CB 51.2 18.7 2.6 30 A 101 I CG2 52.5 18.2 3.3 28 A 101 I CG1 51.2 20.2 2.5 29 A 101 I CD1 51.3 20.9 3.8 32 A 101 I C 51.3 16.6 1.2 28 A 101 I O 50.4 15.9 1.8 28 A 102 V N 52.3 16.0 0.6 28 A 102 V CA 52.5 14.6 0.6 27 A 102 V CB 53.1 14.1 −0.8 27 A 102 V CG1 53.2 12.6 −0.9 27 A 102 V CG2 52.3 14.7 −1.9 26 A 102 V C 53.5 14.2 1.7 26 A 102 V O 54.6 14.8 1.8 25 A 103 Q N 53.1 13.1 2.4 26 A 103 Q CA 53.9 12.7 3.5 27 A 103 Q CB 53.4 13.3 4.9 26 A 103 Q CG 53.3 14.8 4.8 24 A 103 Q CD 52.8 15.4 6.1 24 A 103 Q OE1 51.6 15.2 6.4 25 A 103 Q NE2 53.6 16.1 6.9 22 A 103 Q C 53.9 11.2 3.6 27 A 103 Q O 53.0 10.5 3.1 26 A 104 D N 54.9 10.6 4.3 28 A 104 D CA 54.9 9.1 4.5 29 A 104 D CB 56.1 8.7 5.4 31 A 104 D CG 57.5 8.9 4.8 31 A 104 D OD1 57.5 8.9 3.5 33 A 104 D OD2 58.4 9.1 5.5 31 A 104 D C 53.6 8.7 5.2 28 A 104 D O 53.2 9.4 6.1 28 A 105 L N 53.1 7.6 4.7 28 A 105 L CA 51.8 7.1 5.3 29 A 105 L CB 51.1 6.2 4.2 29 A 105 L CG 49.9 5.5 4.7 29 A 105 L CD1 48.7 6.5 4.9 29 A 105 L CD2 49.4 4.5 3.6 30 A 105 L C 52.1 6.2 6.5 29 A 105 L O 52.9 5.3 6.5 29 A 106 M N 51.4 6.5 7.6 29 A 106 M CA 51.5 5.8 8.8 30 A 106 M CB 51.8 6.7 10.0 29 A 106 M CG 53.1 7.5 9.9 29 A 106 M SD 54.6 6.4 9.8 31 A 106 M CE 54.9 6.1 11.6 28 A 106 M C 50.2 5.0 9.0 29 A 106 M O 49.1 5.4 8.5 30 A 107 E N 50.2 4.0 9.8 30 A 107 E CA 49.0 3.1 10.0 30 A 107 E CB 49.4 1.7 10.4 34 A 107 E CG 50.2 1.0 9.3 38 A 107 E CD 50.9 −0.2 9.9 41 A 107 E OE1 50.3 −1.1 10.5 44 A 107 E OE2 52.2 −0.3 9.7 43 A 107 E C 48.0 3.6 11.0 30 A 107 E O 46.8 3.4 10.8 30 A 108 T N 48.4 4.3 12.0 26 A 108 T CA 47.5 4.9 13.0 25 A 108 T CB 46.9 3.7 13.9 24 A 108 T OG1 45.9 4.2 14.8 27 A 108 T CG2 48.1 3.1 14.8 26 A 108 T C 48.2 5.9 13.8 23 A 108 T O 49.3 6.4 13.5 20 A 109 D N 47.5 6.4 14.9 24 A 109 D CA 48.1 7.4 15.8 23 A 109 D CB 47.5 8.8 15.5 25 A 109 D CG 46.0 8.9 15.8 26 A 109 D OD1 45.5 8.4 16.8 29 A 109 D OD2 45.3 9.4 14.9 29 A 109 D C 47.8 6.9 17.2 22 A 109 D O 47.0 6.0 17.4 20 A 110 L N 48.5 7.5 18.2 22 A 110 L CA 48.4 7.1 19.6 21 A 110 L CB 49.4 7.9 20.5 21 A 110 L CG 49.4 7.4 21.9 21 A 110 L CD1 49.9 6.0 22.0 19 A 110 L CD2 50.3 8.3 22.7 18 A 110 L C 47.0 7.2 20.1 22 A 110 L O 46.5 6.4 20.9 21 A 111 Y N 46.3 8.2 19.6 23 A 111 Y CA 44.9 8.5 20.0 27 A 111 Y CB 44.3 9.7 19.3 28 A 111 Y CG 42.9 10.0 19.7 34 A 111 Y CD1 42.5 10.5 20.9 36 A 111 Y CE1 41.2 10.7 21.2 40 A 111 Y CD2 41.9 9.7 18.7 36 A 111 Y CE2 40.5 9.8 19.0 40 A 111 Y CZ 40.2 10.4 20.3 41 A 111 Y OH 38.8 10.5 20.6 44 A 111 Y C 44.0 7.3 19.7 27 A 111 Y O 43.3 6.7 20.6 26 A 112 K N 44.0 6.9 18.4 27 A 112 K CA 43.2 5.8 18.0 29 A 112 K CB 43.3 5.6 16.5 30 A 112 K CG 42.6 4.3 16.0 36 A 112 K CD 42.6 4.2 14.5 41 A 112 K CE 41.6 5.1 13.8 46 A 112 K NZ 41.8 6.6 14.1 50 A 112 K C 43.6 4.5 18.7 28 A 112 K O 42.8 3.7 19.1 29 A 113 L N 44.9 4.3 18.8 27 A 113 L CA 45.5 3.1 19.5 28 A 113 L CB 47.0 3.1 19.4 28 A 113 L CG 47.7 1.9 20.0 28 A 113 L CD1 47.4 0.7 19.2 29 A 113 L CD2 49.2 2.1 20.1 28 A 113 L C 45.1 3.0 20.9 28 A 113 L O 44.8 1.9 21.4 27 A 114 L N 45.0 4.1 21.7 28 A 114 L CA 44.6 4.0 23.1 30 A 114 L CB 45.0 5.3 23.8 27 A 114 L CG 46.5 5.6 24.0 29 A 114 L CD1 46.7 7.0 24.7 24 A 114 L CD2 47.1 4.5 24.9 26 A 114 L C 43.1 3.8 23.3 31 A 114 L O 42.7 3.5 24.4 32 A 115 K N 42.4 3.8 22.2 34 A 115 K CA 40.9 3.5 22.3 38 A 115 K CB 40.2 4.1 21.1 39 A 115 K CG 39.9 5.6 21.2 44 A 115 K CD 39.0 6.1 20.1 48 A 115 K CE 38.4 7.5 20.4 51 A 115 K NZ 37.5 7.9 19.3 54 A 115 K C 40.7 2.0 22.3 39 A 115 K O 39.8 1.5 22.9 39 A 116 T N 41.7 1.3 21.7 40 A 116 T CA 41.6 −0.1 21.5 42 A 116 T CB 41.8 −0.5 20.0 43 A 116 T OG1 40.8 −0.0 19.2 47 A 116 T CG2 41.9 −2.0 19.9 46 A 116 T C 42.6 −0.9 22.4 41 A 116 T O 42.2 −2.1 22.8 40 A 117 Q N 43.7 −0.4 22.6 39 A 117 Q CA 44.8 −1.1 23.4 39 A 117 Q CB 46.0 −1.4 22.5 41 A 117 Q CG 45.7 −2.1 21.2 44 A 117 Q CD 45.2 −3.6 21.4 47 A 117 Q OE1 46.0 −4.4 22.0 48 A 117 Q NE2 44.1 −3.9 21.0 49 A 117 Q C 45.3 −0.5 24.7 38 A 117 Q O 45.4 0.7 24.8 36 A 118 H N 45.5 −1.4 25.7 37 A 118 H CA 46.1 −0.9 26.9 38 A 118 H CB 45.6 −1.8 28.1 42 A 118 H CG 46.2 −1.4 29.4 48 A 118 H CD2 45.6 −1.0 30.6 50 A 118 H ND1 47.6 −1.4 29.6 51 A 118 H CE1 47.8 −1.1 30.8 51 A 118 H NE2 46.7 −0.8 31.4 51 A 118 H C 47.5 −1.3 26.6 36 A 118 H O 47.9 −2.5 26.4 36 A 119 L N 48.4 −0.3 26.7 32 A 119 L CA 49.8 −0.5 26.4 28 A 119 L CB 50.5 0.8 25.9 27 A 119 L CG 49.9 1.4 24.6 27 A 119 L CD1 50.6 2.8 24.4 25 A 119 L CD2 50.0 0.5 23.4 29 A 119 L C 50.6 −1.1 27.5 26 A 119 L O 50.5 −0.6 28.7 24 A 120 S N 51.5 −2.0 27.2 24 A 120 S CA 52.4 −2.6 28.2 23 A 120 S CB 53.1 −3.8 27.7 22 A 120 S OG 53.9 −3.5 26.6 20 A 120 S C 53.4 −1.5 28.5 22 A 120 S O 53.6 −0.6 27.8 22 A 121 N N 54.1 −1.7 29.7 21 A 121 N CA 55.2 −0.7 30.1 23 A 121 N CB 55.8 −1.1 31.4 22 A 121 N CG 56.9 −0.2 31.8 24 A 121 N OD1 56.7 1.0 32.1 23 A 121 N ND2 58.2 −0.7 31.7 22 A 121 N C 56.3 −0.6 29.0 23 A 121 N O 56.7 0.5 28.8 22 A 122 D N 56.7 −1.7 28.4 22 A 122 D CA 57.8 −1.5 27.4 21 A 122 D CB 58.6 −2.9 27.2 22 A 122 D CG 57.7 −4.0 26.6 22 A 122 D OD1 56.5 −3.8 26.3 19 A 122 D OD2 58.3 −5.0 26.4 22 A 122 D C 57.4 −0.8 26.1 20 A 122 D O 58.2 −0.3 25.4 16 A 123 H N 56.1 −0.9 25.8 20 A 123 H CA 55.6 −0.1 24.6 21 A 123 H CB 54.2 −0.6 24.2 21 A 123 H CG 54.1 −1.7 23.3 22 A 123 H CD2 54.2 −1.8 21.9 24 A 123 H ND1 54.0 −3.0 23.7 22 A 123 H CE1 53.9 −3.8 22.7 23 A 123 H NE2 54.1 −3.1 21.6 24 A 123 H C 55.6 1.4 25.0 21 A 123 H O 56.0 2.2 24.2 21 A 124 I N 55.1 1.7 26.2 19 A 124 I CA 55.0 3.0 26.7 20 A 124 I CB 54.4 3.1 28.1 18 A 124 I CG2 54.5 4.5 28.7 17 A 124 I CG1 53.0 2.6 28.0 19 A 124 I CD1 52.2 2.7 29.4 19 A 124 I C 56.4 3.7 26.8 21 A 124 I O 56.6 4.8 26.3 21 A 125 C N 57.4 2.9 27.3 19 A 125 C CA 58.8 3.4 27.4 20 A 125 C CB 59.6 2.3 28.1 20 A 125 C SG 61.3 2.8 28.5 23 A 125 C C 59.4 3.7 26.0 20 A 125 C O 60.0 4.7 25.8 20 A 126 Y N 59.2 2.8 25.1 20 A 126 Y CA 59.7 3.0 23.7 20 A 126 Y CB 59.5 1.7 22.9 20 A 126 Y CG 60.2 1.8 21.5 24 A 126 Y CD1 61.5 2.1 21.4 24 A 126 Y CE1 62.1 2.1 20.1 23 A 126 Y CD2 59.5 1.5 20.4 22 A 126 Y CE2 60.0 1.5 19.1 24 A 126 Y CZ 61.4 1.8 19.0 24 A 126 Y OH 62.0 1.9 17.8 24 A 126 Y C 59.0 4.2 23.0 20 A 126 Y O 59.7 5.0 22.3 19 A 127 F N 57.7 4.3 23.1 20 A 127 F CA 57.0 5.4 22.5 19 A 127 F CB 55.5 5.3 22.7 19 A 127 F CG 54.9 4.2 21.8 22 A 127 F CD1 55.4 3.9 20.5 22 A 127 F CD2 53.7 3.5 22.2 23 A 127 F CE1 54.8 2.9 19.7 24 A 127 F CE2 53.1 2.5 21.4 23 A 127 F CZ 53.7 2.2 20.2 23 A 127 F C 57.5 6.8 23.1 19 A 127 F O 57.7 7.7 22.4 17 A 128 L N 57.5 6.8 24.5 18 A 128 L CA 58.0 8.0 25.1 19 A 128 L CB 58.0 7.8 26.7 19 A 128 L CG 58.4 9.0 27.5 21 A 128 L CD1 57.5 10.2 27.2 21 A 128 L CD2 58.4 8.7 29.0 22 A 128 L C 59.4 8.4 24.7 17 A 128 L O 59.7 9.6 24.5 17 A 129 Y N 60.2 7.4 24.5 16 A 129 Y CA 61.6 7.7 24.1 17 A 129 Y CB 62.4 6.4 24.0 18 A 129 Y CG 63.8 6.6 23.4 19 A 129 Y CD1 64.8 7.2 24.2 17 A 129 Y CE1 66.0 7.5 23.6 17 A 129 Y CD2 64.1 6.2 22.1 19 A 129 Y CE2 65.4 6.5 21.6 19 A 129 Y CZ 66.3 7.1 22.3 18 A 129 Y OH 67.5 7.4 21.7 19 A 129 Y C 61.6 8.4 22.7 17 A 129 Y O 62.3 9.3 22.5 17 A 130 Q N 60.8 7.8 21.8 15 A 130 Q CA 60.8 8.4 20.5 17 A 130 Q CB 60.0 7.5 19.5 16 A 130 Q CG 60.6 6.2 19.3 15 A 130 Q CD 59.8 5.4 18.3 17 A 130 Q OE1 59.9 5.5 17.1 17 A 130 Q NE2 58.9 4.5 18.8 15 A 130 Q C 60.2 9.8 20.5 17 A 130 Q O 60.6 10.7 19.7 16 A 131 I N 59.2 10.0 21.3 16 A 131 I CA 58.6 11.4 21.4 15 A 131 I CB 57.5 11.4 22.5 14 A 131 I CG2 57.0 12.8 22.7 14 A 131 I CG1 56.3 10.6 22.0 12 A 131 I CD1 55.2 10.4 23.1 15 A 131 I C 59.7 12.4 21.9 16 A 131 I O 59.8 13.5 21.3 16 A 132 L N 60.4 12.0 22.9 16 A 132 L CA 61.5 12.9 23.4 16 A 132 L CB 61.9 12.4 24.8 16 A 132 L CG 60.9 12.5 25.9 19 A 132 L CD1 61.2 11.8 27.1 20 A 132 L CD2 60.7 14.0 26.2 19 A 132 L C 62.7 13.0 22.5 17 A 132 L O 63.3 14.1 22.4 17 A 133 R N 62.9 12.0 21.7 17 A 133 R CA 64.0 12.0 20.8 17 A 133 R CB 64.3 10.6 20.1 17 A 133 R CG 65.5 10.5 19.2 17 A 133 R CD 65.8 9.0 18.9 19 A 133 R NE 66.9 8.8 18.0 19 A 133 R CZ 66.7 8.5 16.7 22 A 133 R NH1 65.5 8.5 16.2 20 A 133 R NH2 67.8 8.3 15.9 18 A 133 R C 63.7 13.0 19.7 16 A 133 R O 64.5 13.8 19.2 18 A 134 G N 62.4 13.0 19.2 15 A 134 G CA 62.0 13.9 18.2 14 A 134 G C 61.9 15.3 18.7 15 A 134 G O 62.3 16.3 18.1 17 A 135 L N 61.4 15.4 20.0 13 A 135 L CA 61.3 16.7 20.6 16 A 135 L CB 60.5 16.6 21.9 16 A 135 L CG 60.1 17.9 22.6 18 A 135 L CD1 59.3 18.7 21.6 17 A 135 L CD2 59.4 17.7 23.9 19 A 135 L C 62.7 17.4 20.8 16 A 135 L O 62.8 18.6 20.8 17 A 136 K N 63.7 16.6 21.1 16 A 136 K CA 65.0 17.1 21.3 15 A 136 K CB 66.0 16.0 21.7 14 A 136 K CG 67.5 16.5 21.8 15 A 136 K CD 68.5 15.3 22.0 17 A 136 K CE 69.9 15.9 22.0 17 A 136 K NZ 70.9 14.8 22.2 17 A 136 K C 65.5 17.8 20.1 16 A 136 K O 66.1 18.9 20.1 17 A 137 Y N 65.2 17.2 18.9 16 A 137 Y CA 65.6 17.8 17.6 16 A 137 Y CB 65.3 16.7 16.5 14 A 137 Y CG 65.7 17.2 15.1 18 A 137 Y CD1 64.8 17.9 14.3 19 A 137 Y CE1 65.1 18.4 13.1 21 A 137 Y CD2 67.0 17.0 14.6 17 A 137 Y CE2 67.3 17.4 13.3 18 A 137 Y CZ 66.4 18.1 12.6 21 A 137 Y OH 66.7 18.5 11.3 20 A 137 Y C 64.8 19.1 17.4 18 A 137 Y O 65.4 20.1 17.1 18 A 138 I N 63.5 19.0 17.6 16 A 138 I CA 62.7 20.2 17.4 17 A 138 I CB 61.2 19.9 17.8 17 A 138 I CG2 60.4 21.2 17.7 18 A 138 I CG1 60.6 18.8 16.8 13 A 138 I CD1 59.2 18.3 17.2 13 A 138 I C 63.2 21.3 18.3 17 A 138 I O 63.4 22.5 17.8 15 A 139 H N 63.4 21.1 19.6 17 A 139 H CA 63.9 22.1 20.5 16 A 139 H CB 63.8 21.6 21.9 16 A 139 H CG 62.4 21.6 22.5 16 A 139 H CD2 61.2 22.0 21.9 16 A 139 H ND1 62.1 21.2 23.8 15 A 139 H CE1 60.8 21.3 24.0 18 A 139 H NE2 60.2 21.8 22.9 16 A 139 H C 65.3 22.6 20.2 17 A 139 H O 65.6 23.8 20.4 17 A 140 S N 66.1 21.7 19.7 17 A 140 S CA 67.5 22.1 19.3 19 A 140 S CB 68.4 20.9 18.9 16 A 140 S OG 68.0 20.4 17.7 18 A 140 S C 67.5 23.1 18.1 19 A 140 S O 68.4 23.9 17.9 20 A 141 A N 66.4 23.1 17.4 18 A 141 A CA 66.2 24.0 16.3 21 A 141 A CB 65.3 23.4 15.2 20 A 141 A C 65.6 25.3 16.7 22 A 141 A O 65.2 26.2 15.9 22 A 142 N N 65.4 25.4 18.1 22 A 142 N CA 64.7 26.6 18.7 23 A 142 N CB 65.5 27.9 18.3 25 A 142 N CG 65.2 29.0 19.2 28 A 142 N OD1 65.2 28.9 20.5 31 A 142 N ND2 65.0 30.2 18.7 28 A 142 N C 63.3 26.7 18.3 22 A 142 N O 62.7 27.8 18.1 22 A 143 V N 62.7 25.6 18.1 21 A 143 V CA 61.2 25.5 17.7 19 A 143 V CB 61.1 24.7 16.3 20 A 143 V CG1 59.6 24.5 16.0 18 A 143 V CG2 61.7 25.6 15.2 21 A 143 V C 60.4 24.8 18.7 20 A 143 V O 60.9 23.9 19.4 18 A 144 L N 59.1 25.2 18.8 18 A 144 L CA 58.2 24.7 19.8 18 A 144 L CB 57.6 25.8 20.7 17 A 144 L CG 58.6 26.8 21.3 19 A 144 L CD1 57.9 27.9 22.0 18 A 144 L CD2 59.5 26.0 22.3 19 A 144 L C 57.1 24.1 19.0 19 A 144 L O 56.6 24.7 18.0 18 A 145 H N 56.6 22.9 19.3 18 A 145 H CA 55.5 22.2 18.6 18 A 145 H CB 55.5 20.7 18.9 17 A 145 H CG 54.5 20.0 18.1 18 A 145 H CD2 54.6 19.2 17.0 18 A 145 H ND1 53.1 20.1 18.4 15 A 145 H CE1 52.5 19.3 17.5 19 A 145 H NE2 53.3 18.8 16.7 18 A 145 H C 54.2 22.9 19.0 17 A 145 H O 53.4 23.3 18.1 19 A 146 R N 54.0 23.0 20.3 16 A 146 R CA 52.8 23.6 20.9 18 A 146 R CB 52.7 25.0 20.4 19 A 146 R CG 54.0 25.9 20.7 19 A 146 R CD 53.9 27.3 20.0 22 A 146 R NE 53.1 28.2 20.9 24 A 146 R CZ 52.1 28.9 20.5 23 A 146 R NH1 51.5 28.7 19.3 24 A 146 R NH2 51.5 29.8 21.3 22 A 146 R C 51.4 22.9 20.9 18 A 146 R O 50.5 23.5 21.3 18 A 147 D N 51.4 21.8 20.3 17 A 147 D CA 50.1 21.0 20.2 17 A 147 D CB 49.3 21.4 18.9 18 A 147 D CG 47.9 21.1 19.0 22 A 147 D OD1 47.3 20.9 20.2 20 A 147 D OD2 47.2 21.0 18.0 23 A 147 D C 50.3 19.5 20.3 16 A 147 D O 49.7 18.7 19.6 15 A 148 L N 51.3 19.1 21.1 15 A 148 L CA 51.6 17.7 21.3 17 A 148 L CB 52.9 17.5 22.0 15 A 148 L CG 54.1 18.0 21.3 16 A 148 L CD1 55.3 18.1 22.3 16 A 148 L CD2 54.5 17.2 20.1 17 A 148 L C 50.4 17.0 22.0 18 A 148 L O 50.0 17.5 23.1 17 A 149 K N 49.9 16.0 21.4 16 A 149 K CA 48.8 15.2 22.0 18 A 149 K CB 47.5 16.0 21.8 18 A 149 K CG 47.2 16.3 20.3 19 A 149 K CD 45.8 17.1 20.2 19 A 149 K CE 45.6 17.6 18.8 19 A 149 K NZ 44.3 18.3 18.7 23 A 149 K C 48.8 13.9 21.3 18 A 149 K O 49.4 13.8 20.2 20 A 150 P N 48.1 12.9 21.8 20 A 150 P CD 47.2 12.9 23.0 19 A 150 P CA 48.0 11.5 21.1 19 A 150 P CB 47.0 10.8 21.9 20 A 150 P CG 47.1 11.4 23.3 21 A 150 P C 47.8 11.5 19.6 21 A 150 P O 48.4 10.8 18.9 20 A 151 S N 46.8 12.3 19.2 21 A 151 S CA 46.4 12.3 17.7 21 A 151 S CB 45.1 13.1 17.5 22 A 151 S OG 45.2 14.4 18.0 22 A 151 S C 47.5 12.9 16.8 22 A 151 S O 47.5 12.7 15.6 22 A 152 N N 48.5 13.6 17.4 21 A 152 N CA 49.6 14.2 16.6 20 A 152 N CB 49.9 15.6 17.2 21 A 152 N CG 49.0 16.6 16.6 24 A 152 N OD1 48.9 17.7 17.1 25 A 152 N ND2 48.2 16.3 15.6 20 A 152 N C 50.8 13.3 16.7 18 A 152 N O 51.9 13.7 16.3 19 A 153 L N 50.7 12.0 17.1 18 A 153 L CA 51.8 11.1 17.2 18 A 153 L CB 52.0 10.6 18.6 17 A 153 L CG 52.3 11.7 19.6 19 A 153 L CD1 52.5 11.1 21.0 16 A 153 L CD2 53.6 12.4 19.2 17 A 153 L C 51.4 9.9 16.3 17 A 153 L O 50.5 9.1 16.7 17 A 154 L N 51.9 9.8 15.1 18 A 154 L CA 51.6 8.7 14.1 19 A 154 L CB 51.8 9.2 12.7 20 A 154 L CG 51.0 10.5 12.3 25 A 154 L CD1 51.5 11.0 11.0 25 A 154 L CD2 49.5 10.1 12.2 27 A 154 L C 52.5 7.5 14.4 20 A 154 L O 53.6 7.6 14.7 20 A 155 L N 51.9 6.3 14.2 21 A 155 L CA 52.5 5.1 14.5 24 A 155 L CB 52.0 4.5 15.8 24 A 155 L CG 52.0 5.4 17.0 25 A 155 L CD1 51.1 4.8 18.1 24 A 155 L CD2 53.4 5.7 17.5 24 A 155 L C 52.3 4.0 13.4 25 A 155 L O 51.3 4.1 12.6 24 A 156 N N 53.1 3.0 13.3 27 A 156 N CA 53.0 1.9 12.4 29 A 156 N CB 54.0 2.0 11.2 31 A 156 N CG 55.4 2.0 11.7 35 A 156 N OD1 55.8 1.5 12.7 34 A 156 N ND2 56.3 2.7 10.8 36 A 156 N C 53.2 0.6 13.2 30 A 156 N O 53.5 0.7 14.4 28 A 157 T N 53.0 −0.5 12.6 33 A 157 T CA 53.1 −1.8 13.3 34 A 157 T CB 52.6 −3.0 12.5 36 A 157 T OG1 53.2 −2.9 11.2 40 A 157 T CG2 51.1 −3.0 12.4 37 A 157 T C 54.5 −2.1 13.9 33 A 157 T O 54.7 −2.8 14.8 34 A 158 T N 55.5 −1.5 13.2 31 A 158 T CA 56.9 −1.7 13.7 29 A 158 T CB 57.9 −1.5 12.6 31 A 158 T OG1 57.7 −0.2 12.0 36 A 158 T CG2 57.8 −2.6 11.5 33 A 158 T C 57.2 −0.8 14.9 26 A 158 T O 58.3 −0.7 15.4 24 A 159 C N 56.1 −0.1 15.3 24 A 159 C CA 56.2 0.8 16.5 22 A 159 C CB 56.7 0.1 17.7 25 A 159 C SG 55.5 −1.1 18.4 26 A 159 C C 57.0 2.1 16.3 22 A 159 C O 57.4 2.7 17.2 21 A 160 D N 57.2 2.4 15.0 21 A 160 D CA 57.9 3.6 14.7 21 A 160 D CB 58.3 3.8 13.3 22 A 160 D CG 59.4 2.8 12.9 23 A 160 D OD1 60.4 2.6 13.6 24 A 160 D OD2 59.3 2.2 11.8 27 A 160 D C 56.9 4.7 15.1 20 A 160 D O 55.7 4.6 14.8 18 A 161 L N 57.4 5.8 15.6 18 A 161 L CA 56.6 7.0 16.0 18 A 161 L CB 56.5 7.1 17.5 20 A 161 L CG 55.8 8.3 18.2 20 A 161 L CD1 55.4 7.9 19.6 21 A 161 L CD2 56.6 9.6 18.1 17 A 161 L C 57.1 8.2 15.3 20 A 161 L O 58.3 8.5 15.3 19 A 162 K N 56.1 9.0 14.8 19 A 162 K CA 56.5 10.3 14.1 20 A 162 K CB 56.4 10.1 12.6 20 A 162 K CG 57.5 9.2 12.0 23 A 162 K CD 57.4 9.2 10.4 22 A 162 K CE 58.3 8.1 9.8 25 A 162 K NZ 59.7 8.4 10.1 25 A 162 K C 55.5 11.4 14.6 19 A 162 K O 54.3 11.2 14.6 17 A 163 I N 56.1 12.5 15.0 18 A 163 I CA 55.4 13.7 15.4 19 A 163 I CB 56.3 14.6 16.2 19 A 163 I CG2 55.5 15.8 16.7 18 A 163 I CG1 56.9 13.8 17.4 18 A 163 I CD1 58.0 14.6 18.2 16 A 163 I C 54.9 14.4 14.2 20 A 163 I O 55.7 14.6 13.2 17 A 164 C N 53.6 14.8 14.2 20 A 164 C CA 53.1 15.6 13.0 21 A 164 C CB 52.2 14.6 12.2 20 A 164 C SG 50.7 14.1 13.0 28 A 164 C C 52.3 16.8 13.5 20 A 164 C O 52.2 17.1 14.7 18 A 165 D N 51.8 17.5 12.5 21 A 165 D CA 51.0 18.7 12.7 22 A 165 D CB 49.8 18.4 13.5 27 A 165 D CG 48.7 17.8 12.6 37 A 165 D OD1 49.0 16.8 11.9 40 A 165 D OD2 47.5 18.3 12.6 43 A 165 D C 51.7 19.9 13.4 20 A 165 D O 51.6 20.1 14.6 19 A 166 F N 52.6 20.6 12.6 17 A 166 F CA 53.3 21.7 13.2 19 A 166 F CB 54.7 21.7 12.6 18 A 166 F CG 55.6 20.7 13.2 22 A 166 F CD1 55.4 19.3 12.9 19 A 166 F CD2 56.6 21.0 14.0 20 A 166 F CE1 56.2 18.3 13.4 21 A 166 F CE2 57.4 20.0 14.6 19 A 166 F CZ 57.2 18.7 14.3 19 A 166 F C 52.6 23.0 12.8 19 A 166 F O 53.3 24.1 12.7 20 A 167 G N 51.3 23.0 12.7 20 A 167 G CA 50.5 24.2 12.3 22 A 167 G C 50.5 25.2 13.4 22 A 167 G O 50.3 26.4 13.1 23 A 168 L N 50.7 24.8 14.7 20 A 168 L CA 50.7 25.8 15.7 22 A 168 L CB 49.8 25.3 16.9 22 A 168 L CG 48.3 25.2 16.6 24 A 168 L CD1 47.6 24.7 17.9 25 A 168 L CD2 47.8 26.5 16.1 24 A 168 L C 52.1 26.0 16.3 20 A 168 L O 52.3 26.7 17.3 22 A 169 A N 53.1 25.5 15.6 19 A 169 A CA 54.5 25.7 16.0 21 A 169 A CB 55.4 24.8 15.1 21 A 169 A C 55.0 27.1 15.9 23 A 169 A O 54.5 27.9 15.1 25 A 170 R N 55.9 27.5 16.7 23 A 170 R CA 56.5 28.8 16.8 25 A 170 R CB 55.8 29.7 17.8 27 A 170 R CG 54.3 29.7 17.7 34 A 170 R CD 53.8 30.4 16.4 39 A 170 R NE 54.1 31.8 16.4 43 A 170 R CZ 53.3 32.7 16.9 44 A 170 R NH1 52.1 32.3 17.4 44 A 170 R NH2 53.6 34.0 16.8 45 A 170 R C 58.0 28.7 17.1 24 A 170 R O 58.5 27.7 17.6 20 A 171 V N 58.7 29.8 16.8 24 A 171 V CA 60.1 29.9 17.2 22 A 171 V CB 60.9 30.9 16.4 22 A 171 V CG1 62.3 31.1 16.9 20 A 171 V CG2 60.9 30.5 14.9 21 A 171 V C 60.1 30.3 18.7 23 A 171 V O 59.3 31.2 19.0 23 A 172 A N 60.8 29.6 19.5 22 A 172 A CA 60.8 29.9 20.9 22 A 172 A CB 61.8 29.0 21.7 20 A 172 A C 61.2 31.4 21.2 25 A 172 A O 62.0 31.9 20.4 23 A 173 D N 60.6 32.0 22.2 25 A 173 D CA 60.8 33.4 22.5 27 A 173 D CB 59.9 34.3 21.7 27 A 173 D CG 60.2 35.7 21.8 27 A 173 D OD1 61.1 36.1 22.5 26 A 173 D OD2 59.6 36.5 21.1 27 A 173 D C 60.6 33.6 24.0 27 A 173 D O 59.7 34.3 24.4 25 A 174 P N 61.4 33.0 24.8 29 A 174 P CD 62.5 32.1 24.5 30 A 174 P CA 61.3 33.1 26.3 32 A 174 P CB 62.4 32.2 26.8 32 A 174 P CG 63.4 32.2 25.7 32 A 174 P C 61.3 34.5 26.8 34 A 174 P O 60.8 34.7 28.0 34 A 175 D N 61.8 35.5 26.1 36 A 175 D CA 61.8 36.8 26.6 37 A 175 D CB 62.9 37.7 25.8 40 A 175 D CG 64.3 37.2 26.1 44 A 175 D OD1 64.6 37.0 27.3 46 A 175 D OD2 65.1 37.1 25.1 49 A 175 D C 60.5 37.5 26.4 35 A 175 D O 60.2 38.5 27.1 36 A 176 H N 59.6 37.0 25.5 33 A 176 H CA 58.3 37.6 25.3 31 A 176 H CB 58.2 38.2 23.9 36 A 176 H CG 59.3 39.1 23.5 40 A 176 H CD2 59.3 40.5 23.5 41 A 176 H ND1 60.6 38.7 23.2 40 A 176 H CE1 61.3 39.8 23.0 41 A 176 H NE2 60.6 40.9 23.1 42 A 176 H C 57.2 36.6 25.6 29 A 176 H O 56.2 36.6 25.0 25 A 177 D N 57.4 35.8 26.6 27 A 177 D CA 56.5 34.7 27.0 28 A 177 D CB 57.2 33.6 27.7 25 A 177 D CG 56.3 32.4 28.0 25 A 177 D OD1 56.0 32.1 29.1 27 A 177 D OD2 55.9 31.7 27.0 28 A 177 D C 55.4 35.2 27.9 28 A 177 D O 54.3 34.6 28.0 26 A 178 H N 55.6 36.4 28.6 30 A 178 H CA 54.6 36.9 29.5 31 A 178 H CB 55.2 37.9 30.4 36 A 178 H CG 56.1 38.9 29.7 45 A 178 H CD2 56.0 40.3 29.6 48 A 178 H ND1 57.2 38.6 29.0 47 A 178 H CE1 57.8 39.7 28.5 49 A 178 H NE2 57.1 40.7 28.8 49 A 178 H C 53.3 37.5 28.9 29 A 178 H O 53.3 38.2 27.9 26 A 179 T N 52.2 37.1 29.5 27 A 179 T CA 50.9 37.6 29.2 25 A 179 T CB 50.2 36.7 28.1 25 A 179 T OG1 49.0 37.3 27.6 25 A 179 T CG2 49.9 35.3 28.6 23 A 179 T C 50.0 37.6 30.4 24 A 179 T O 50.4 37.2 31.5 22 A 180 G N 48.8 38.2 30.3 23 A 180 G CA 48.0 38.3 31.5 24 A 180 G C 47.2 37.0 31.9 23 A 180 G O 47.3 36.0 31.2 24 A 181 F N 46.6 37.1 33.1 22 A 181 F CA 45.9 36.0 33.7 22 A 181 F CB 45.4 36.5 35.1 21 A 181 F CG 44.5 35.5 35.8 19 A 181 F CD1 44.9 34.2 36.0 20 A 181 F CD2 43.3 36.0 36.4 20 A 181 F CE1 44.1 33.3 36.7 22 A 181 F CE2 42.5 35.1 37.1 19 A 181 F CZ 42.9 33.8 37.3 17 A 181 F C 44.7 35.7 32.8 23 A 181 F O 43.9 36.6 32.3 23 A 182 L N 44.5 34.4 32.6 21 A 182 L CA 43.4 33.9 31.8 22 A 182 L CB 42.0 34.2 32.4 24 A 182 L CG 41.8 33.6 33.8 24 A 182 L CD1 40.5 34.1 34.4 27 A 182 L CD2 41.8 32.1 33.8 23 A 182 L C 43.3 34.4 30.3 24 A 182 L O 42.3 34.8 29.8 24 A 183 T N 44.5 34.4 29.7 27 A 183 T CA 44.6 34.9 28.3 30 A 183 T CB 46.0 35.4 27.9 31 A 183 T OG1 46.3 36.5 28.8 32 A 183 T CG2 46.1 35.8 26.5 32 A 183 T C 44.2 33.7 27.4 30 A 183 T O 44.8 32.6 27.5 31 A 184 E N 43.4 34.0 26.4 32 A 184 E CA 42.9 33.0 25.4 35 A 184 E CB 42.1 33.6 24.3 37 A 184 E CG 41.7 32.7 23.2 44 A 184 E CD 40.7 33.3 22.2 47 A 184 E OE1 41.0 34.4 21.8 49 A 184 E OE2 39.7 32.6 21.9 47 A 184 E C 44.1 32.2 24.8 34 A 184 E O 45.2 32.8 24.5 35 A 185 Y N 43.9 30.9 24.6 34 A 185 Y CA 45.0 30.1 24.0 33 A 185 Y CB 45.6 29.2 25.0 31 A 185 Y CG 47.0 28.7 24.6 30 A 185 Y CD1 48.0 29.6 24.4 31 A 185 Y CE1 49.3 29.1 24.1 29 A 185 Y CD2 47.2 27.3 24.6 30 A 185 Y CE2 48.5 26.8 24.2 29 A 185 Y CZ 49.5 27.7 24.0 29 A 185 Y OH 50.8 27.3 23.7 26 A 185 Y C 44.3 29.2 22.9 33 A 185 Y O 43.1 28.8 23.0 33 A 186 V N 45.1 28.8 21.9 33 A 186 V CA 44.6 28.0 20.8 32 A 186 V CB 45.1 28.6 19.4 34 A 186 V CG1 46.6 28.4 19.3 35 A 186 V CG2 44.4 27.9 18.3 35 A 186 V C 44.8 26.5 20.9 31 A 186 V O 44.0 25.8 20.4 32 A 187 A N 45.9 26.1 21.4 28 A 187 A CA 46.3 24.7 21.5 29 A 187 A CB 47.7 24.5 22.1 28 A 187 A C 45.3 23.9 22.4 27 A 187 A O 44.7 24.4 23.3 26 A 188 T N 45.2 22.6 22.0 26 A 188 T CA 44.3 21.6 22.7 24 A 188 T CB 44.6 20.2 22.2 24 A 188 T OG1 44.8 20.2 20.8 23 A 188 T CG2 43.5 19.3 22.6 23 A 188 T C 44.3 21.8 24.2 24 A 188 T O 45.4 21.5 24.8 23 A 189 R N 43.2 22.1 24.7 22 A 189 R CA 43.0 22.3 26.2 21 A 189 R CB 41.5 22.5 26.5 23 A 189 R CG 41.2 22.9 27.9 24 A 189 R CD 39.7 22.8 28.2 25 A 189 R NE 38.9 23.5 27.2 25 A 189 R CZ 37.9 22.9 26.6 26 A 189 R NH1 37.5 21.7 27.0 26 A 189 R NH2 37.2 23.6 25.7 26 A 189 R C 43.6 21.3 27.2 20 A 189 R O 44.3 21.7 28.1 19 A 190 W N 43.2 20.1 27.0 19 A 190 W CA 43.7 19.0 27.9 20 A 190 W CB 43.1 17.6 27.5 23 A 190 W CG 41.6 17.5 27.5 25 A 190 W CD2 40.9 16.4 27.0 27 A 190 W CE2 39.5 16.7 27.3 28 A 190 W CE3 41.2 15.2 26.4 29 A 190 W CD1 40.7 18.4 28.1 25 A 190 W NE1 39.4 17.9 27.9 26 A 190 W CZ2 38.5 15.9 26.9 28 A 190 W CZ3 40.1 14.4 26.0 29 A 190 W CH2 38.8 14.7 26.3 30 A 190 W C 45.2 18.9 28.1 20 A 190 W O 45.6 18.2 29.1 22 A 191 Y N 45.9 19.4 27.2 18 A 191 Y CA 47.4 19.3 27.2 18 A 191 Y CB 47.9 18.7 25.9 19 A 191 Y CG 47.2 17.4 25.6 21 A 191 Y CD1 47.6 16.2 26.1 20 A 191 Y CE1 46.9 15.0 26.0 22 A 191 Y CD2 46.0 17.4 24.8 21 A 191 Y CE2 45.2 16.2 24.7 22 A 191 Y CZ 45.7 15.0 25.3 23 A 191 Y OH 44.9 13.8 25.2 22 A 191 Y C 48.1 20.6 27.5 18 A 191 Y O 49.3 20.7 27.3 17 A 192 R N 47.3 21.6 27.9 19 A 192 R CA 47.9 23.0 28.2 17 A 192 R CB 46.8 24.1 28.2 16 A 192 R CG 46.1 24.3 26.9 18 A 192 R CD 45.0 25.3 27.0 16 A 192 R NE 44.3 25.5 25.7 18 A 192 R CZ 43.0 25.9 25.6 21 A 192 R NH1 42.3 26.3 26.6 22 A 192 R NH2 42.5 26.0 24.4 24 A 192 R C 48.5 23.0 29.6 16 A 192 R O 47.9 22.6 30.6 15 A 193 A N 49.8 23.5 29.7 16 A 193 A CA 50.5 23.6 30.9 17 A 193 A CB 51.9 24.1 30.7 16 A 193 A C 49.7 24.7 31.8 18 A 193 A O 49.0 25.5 31.3 18 A 194 P N 49.8 24.6 33.1 17 A 194 P CD 50.6 23.6 33.9 19 A 194 P CA 49.1 25.5 34.0 18 A 194 P CB 49.5 25.0 35.4 18 A 194 P CG 50.8 24.4 35.2 19 A 194 P C 49.4 27.0 33.8 18 A 194 P O 48.5 27.8 33.8 17 A 195 E N 50.7 27.3 33.5 18 A 195 E CA 51.1 28.7 33.2 18 A 195 E CB 52.6 28.8 33.1 17 A 195 E CG 53.1 28.1 31.8 16 A 195 E CD 53.6 26.7 32.1 17 A 195 E OE1 53.1 26.1 33.1 17 A 195 E OE2 54.4 26.1 31.4 17 A 195 E C 50.4 29.3 32.0 19 A 195 E O 50.3 30.6 31.9 21 A 196 I N 49.8 28.5 31.1 18 A 196 I CA 49.1 29.1 30.0 18 A 196 I CB 48.6 28.0 29.0 19 A 196 I CG2 47.6 28.6 28.1 21 A 196 I CG1 49.8 27.3 28.3 17 A 196 I CD1 50.7 28.3 27.5 18 A 196 I C 48.0 29.9 30.5 19 A 196 I O 47.7 31.0 29.9 19 A 197 M N 47.3 29.4 31.5 17 A 197 M CA 46.1 30.1 32.1 20 A 197 M CB 45.2 29.1 32.8 18 A 197 M CG 44.4 28.2 31.8 19 A 197 M SD 45.5 26.9 31.1 21 A 197 M CE 45.6 25.7 32.4 17 A 197 M C 46.5 31.2 33.1 19 A 197 M O 45.7 32.0 33.5 18 A 198 L N 47.8 31.2 33.5 18 A 198 L CA 48.2 32.2 34.5 20 A 198 L CB 49.0 31.4 35.6 18 A 198 L CG 48.2 30.3 36.3 20 A 198 L CD1 49.1 29.4 37.1 20 A 198 L CD2 47.0 30.9 37.2 18 A 198 L C 49.1 33.3 34.1 20 A 198 L O 48.9 34.4 34.5 21 A 199 N N 50.1 33.0 33.2 21 A 199 N CA 51.0 34.1 32.7 21 A 199 N CB 52.0 34.4 33.8 21 A 199 N CG 52.8 33.2 34.2 23 A 199 N OD1 53.1 32.3 33.4 25 A 199 N ND2 53.1 33.1 35.5 23 A 199 N C 51.8 33.8 31.5 22 A 199 N O 52.7 34.6 31.1 22 A 200 S N 51.5 32.7 30.7 21 A 200 S CA 52.3 32.4 29.6 21 A 200 S CB 53.0 31.0 29.8 19 A 200 S OG 53.8 30.6 28.7 19 A 200 S C 51.6 32.3 28.2 22 A 200 S O 50.4 31.8 28.1 22 A 201 K N 52.3 32.7 27.2 21 A 201 K CA 51.8 32.7 25.8 22 A 201 K CB 52.4 33.9 25.0 24 A 201 K CG 51.9 35.3 25.4 27 A 201 K CD 52.5 36.3 24.5 29 A 201 K CE 51.9 37.7 24.8 34 A 201 K NZ 52.5 38.7 23.8 36 A 201 K C 52.2 31.4 25.1 23 A 201 K O 52.0 31.2 23.9 21 A 202 G N 53.0 30.6 25.9 21 A 202 G CA 53.4 29.3 25.3 21 A 202 G C 54.6 29.5 24.4 22 A 202 G O 54.7 28.7 23.3 21 A 203 Y N 55.5 30.4 24.7 21 A 203 Y CA 56.7 30.6 23.8 23 A 203 Y CB 56.9 32.1 23.6 26 A 203 Y CG 55.8 32.8 22.8 28 A 203 Y CD1 54.9 32.0 22.0 31 A 203 Y CE1 53.9 32.6 21.2 32 A 203 Y CD2 55.6 34.2 22.7 33 A 203 Y CE2 54.7 34.8 21.9 34 A 203 Y CZ 53.8 34.0 21.2 34 A 203 Y OH 52.8 34.6 20.4 39 A 203 Y C 58.0 30.0 24.4 23 A 203 Y O 59.1 30.5 24.0 23 A 204 T N 57.9 29.1 25.3 23 A 204 T CA 59.1 28.5 25.9 23 A 204 T CB 59.2 28.9 27.4 26 A 204 T OG1 58.2 28.2 28.2 30 A 204 T CG2 59.1 30.4 27.6 27 A 204 T C 59.0 27.0 25.8 21 A 204 T O 57.9 26.4 25.9 20 A 205 K N 60.1 26.3 25.7 19 A 205 K CA 60.2 24.9 25.5 19 A 205 K CB 61.6 24.4 25.4 19 A 205 K CG 62.4 25.0 24.2 18 A 205 K CD 63.9 24.7 24.2 17 A 205 K CE 64.6 25.4 23.1 21 A 205 K NZ 66.0 25.1 23.1 19 A 205 K C 59.4 24.1 26.6 17 A 205 K O 58.9 23.0 26.3 18 A 206 S N 59.4 24.6 27.8 16 A 206 S CA 58.7 23.9 28.9 17 A 206 S CB 58.8 24.7 30.2 17 A 206 S OG 58.4 26.1 30.0 20 A 206 S C 57.2 23.6 28.6 17 A 206 S O 56.6 22.7 29.1 16 A 207 I N 56.6 24.4 27.6 16 A 207 I CA 55.3 24.2 27.2 17 A 207 I CB 54.8 25.3 26.3 21 A 207 I CG2 55.1 24.9 24.8 23 A 207 I CG1 53.3 25.5 26.4 25 A 207 I CD1 52.9 25.9 27.8 25 A 207 I C 55.1 22.8 26.6 17 A 207 I O 54.0 22.1 26.9 16 A 208 D N 56.0 22.3 25.8 15 A 208 D CA 56.0 21.0 25.2 14 A 208 D CB 57.0 20.9 24.0 14 A 208 D CG 56.6 21.7 22.8 16 A 208 D OD1 55.3 21.9 22.5 16 A 208 D OD2 57.5 22.1 22.0 14 A 208 D C 56.2 19.9 26.2 16 A 208 D O 55.6 18.8 26.0 15 A 209 I N 57.1 20.1 27.1 15 A 209 I CA 57.4 19.1 28.1 14 A 209 I CB 58.5 19.5 29.1 17 A 209 I CG2 58.7 18.5 30.3 14 A 209 I CG1 59.8 19.7 28.3 16 A 209 I CD1 60.3 18.4 27.7 18 A 209 I C 56.1 18.7 28.9 15 A 209 I O 55.9 17.6 29.2 15 A 210 W N 55.4 19.7 29.3 15 A 210 W CA 54.1 19.5 30.0 15 A 210 W CB 53.4 20.8 30.4 14 A 210 W CG 52.1 20.6 31.0 14 A 210 W CD2 51.9 20.5 32.5 15 A 210 W CE2 50.5 20.2 32.6 16 A 210 W CE3 52.7 20.6 33.6 15 A 210 W CD1 50.9 20.4 30.4 14 A 210 W NE1 50.0 20.1 31.4 16 A 210 W CZ2 50.0 20.1 33.9 16 A 210 W CZ3 52.2 20.5 34.8 17 A 210 W CH2 50.8 20.2 35.0 15 A 210 W C 53.2 18.6 29.1 15 A 210 W O 52.6 17.6 29.7 15 A 211 S N 53.1 18.9 27.9 15 A 211 S CA 52.2 18.1 27.0 17 A 211 S CB 52.2 18.7 25.6 18 A 211 S OG 51.7 20.0 25.6 18 A 211 S C 52.6 16.6 26.9 18 A 211 S O 51.8 15.7 27.0 16 A 212 V N 54.0 16.4 26.9 16 A 212 V CA 54.5 15.1 26.8 19 A 212 V CB 56.0 15.1 26.6 19 A 212 V CG1 56.6 13.7 26.8 21 A 212 V CG2 56.3 15.7 25.2 16 A 212 V C 54.2 14.4 28.1 18 A 212 V O 53.9 13.2 28.1 18 A 213 G N 54.2 15.1 29.2 18 A 213 G CA 53.9 14.5 30.5 18 A 213 G C 52.4 14.1 30.5 17 A 213 G O 52.1 13.1 31.1 15 A 214 C N 51.6 14.9 29.9 17 A 214 C CA 50.1 14.5 29.8 17 A 214 C CB 49.3 15.7 29.2 18 A 214 C SG 49.2 17.2 30.3 18 A 214 C C 49.9 13.3 29.0 17 A 214 C O 49.1 12.4 29.3 17 A 215 I N 50.7 13.2 27.9 17 A 215 I CA 50.6 12.0 27.0 17 A 215 I CB 51.5 12.2 25.7 17 A 215 I CG2 51.5 10.9 24.9 17 A 215 I CG1 50.8 13.4 24.9 16 A 215 I CD1 51.7 13.9 23.8 13 A 215 I C 51.1 10.8 27.7 18 A 215 I O 50.5 9.7 27.6 18 A 216 L N 52.2 10.9 28.5 17 A 216 L CA 52.7 9.7 29.3 20 A 216 L CB 53.9 10.1 30.0 17 A 216 L CG 54.5 9.0 31.0 17 A 216 L CD1 54.7 7.7 30.3 15 A 216 L CD2 55.8 9.5 31.6 15 A 216 L C 51.6 9.2 30.2 21 A 216 L O 51.4 8.0 30.3 21 A 217 A N 51.0 10.1 31.0 22 A 217 A CA 49.9 9.8 31.9 21 A 217 A CB 49.4 11.1 32.6 22 A 217 A C 48.8 9.1 31.2 22 A 217 A O 48.3 8.1 31.7 23 A 218 E N 48.5 9.6 30.0 20 A 218 E CA 47.4 9.0 29.2 20 A 218 E CB 47.1 9.9 28.0 18 A 218 E CG 45.7 9.6 27.4 21 A 218 E CD 45.2 10.8 26.6 22 A 218 E OE1 45.6 11.9 26.8 22 A 218 E OE2 44.3 10.5 25.7 21 A 218 E C 47.7 7.6 28.8 21 A 218 E O 46.8 6.7 28.7 20 A 219 M N 49.0 7.3 28.4 20 A 219 M CA 49.4 6.0 28.0 21 A 219 M CB 50.8 6.0 27.4 20 A 219 M CG 51.0 6.6 26.0 19 A 219 M SD 52.6 6.2 25.3 18 A 219 M CE 53.7 7.3 26.2 18 A 219 M C 49.3 5.0 29.1 23 A 219 M O 49.1 3.8 29.0 23 A 220 L N 49.5 5.6 30.3 23 A 220 L CA 49.5 4.8 31.6 25 A 220 L CB 50.2 5.6 32.7 22 A 220 L CG 51.7 5.8 32.7 21 A 220 L CD1 52.1 6.7 33.8 18 A 220 L CD2 52.4 4.5 32.8 21 A 220 L C 48.1 4.3 32.0 28 A 220 L O 48.0 3.3 32.7 28 A 221 S N 47.1 5.1 31.6 29 A 221 S CA 45.7 4.7 32.0 30 A 221 S CB 45.3 5.7 33.1 31 A 221 S OG 45.3 7.0 32.6 34 A 221 S C 44.7 4.7 30.9 30 A 221 S O 43.5 4.3 31.2 31 A 222 N N 45.0 5.1 29.7 29 A 222 N CA 44.1 5.1 28.6 30 A 222 N CB 43.4 3.8 28.4 30 A 222 N CG 44.3 2.7 27.8 29 A 222 N OD1 44.4 2.6 26.6 30 A 222 N ND2 45.1 2.0 28.7 31 A 222 N C 43.0 6.2 28.8 30 A 222 N O 42.0 6.2 28.1 30 A 223 R N 43.3 7.2 29.6 29 A 223 R CA 42.4 8.3 29.9 29 A 223 R CB 41.6 8.1 31.1 32 A 223 R CG 42.4 8.0 32.4 39 A 223 R CD 41.6 7.9 33.7 44 A 223 R NE 42.4 7.5 34.9 50 A 223 R CZ 43.4 8.2 35.4 51 A 223 R NH1 43.8 9.4 34.8 50 A 223 R NH2 44.1 7.8 36.4 51 A 223 R C 43.2 9.6 30.0 26 A 223 R O 44.3 9.6 30.6 24 A 224 P N 42.7 10.7 29.5 25 A 224 P CD 41.5 10.9 28.6 24 A 224 P CA 43.4 12.0 29.6 24 A 224 P CB 42.6 13.0 28.8 26 A 224 P CG 41.2 12.3 28.8 26 A 224 P C 43.5 12.3 31.1 23 A 224 P O 42.5 12.1 31.8 23 A 225 I N 44.7 12.7 31.6 22 A 225 I CA 44.8 13.0 33.0 22 A 225 I CB 46.4 13.1 33.4 20 A 225 I CG2 47.1 14.2 32.6 19 A 225 I CG1 46.5 13.3 34.9 21 A 225 I CD1 48.0 13.3 35.4 23 A 225 I C 44.1 14.3 33.5 22 A 225 I O 43.6 14.3 34.6 22 A 226 F N 44.1 15.3 32.6 23 A 226 F CA 43.4 16.6 33.0 22 A 226 F CB 44.5 17.7 33.1 20 A 226 F CG 45.6 17.4 34.0 19 A 226 F CD1 45.4 17.1 35.4 19 A 226 F CD2 46.9 17.4 33.6 18 A 226 F CE1 46.5 16.8 36.3 17 A 226 F CE2 48.0 17.2 34.5 18 A 226 F CZ 47.8 16.9 35.8 17 A 226 F C 42.4 16.9 31.9 22 A 226 F O 42.6 17.8 31.1 21 A 227 P N 41.2 16.3 31.9 23 A 227 P CD 40.9 15.1 32.7 24 A 227 P CA 40.2 16.5 30.9 24 A 227 P CB 39.4 15.2 30.9 24 A 227 P CG 39.5 14.8 32.3 23 A 227 P C 39.3 17.7 31.3 25 A 227 P O 38.1 17.6 31.4 26 A 228 G N 39.9 18.9 31.3 24 A 228 G CA 39.1 20.1 31.6 26 A 228 G C 37.9 20.3 30.7 28 A 228 G O 38.1 20.1 29.5 28 A 229 K N 36.8 20.6 31.2 30 A 229 K CA 35.5 20.8 30.5 33 A 229 K CB 34.3 20.7 31.4 36 A 229 K CG 34.1 19.3 32.0 42 A 229 K CD 33.0 19.4 33.1 45 A 229 K CE 32.6 18.0 33.5 49 A 229 K NZ 33.7 17.1 34.0 51 A 229 K C 35.5 22.1 29.7 32 A 229 K O 34.9 22.2 28.6 34 A 230 H N 36.2 23.1 30.3 31 A 230 H CA 36.3 24.4 29.7 30 A 230 H CB 35.1 25.3 30.0 29 A 230 H CG 34.8 25.3 31.5 28 A 230 H CD2 35.3 26.1 32.5 27 A 230 H ND1 33.9 24.5 32.1 29 A 230 H CE1 33.8 24.8 33.4 27 A 230 H NE2 34.7 25.7 33.6 29 A 230 H C 37.6 25.0 30.1 29 A 230 H O 38.4 24.5 30.9 30 A 231 Y N 37.9 26.2 29.6 28 A 231 Y CA 39.1 27.0 29.9 27 A 231 Y CB 39.0 28.4 29.4 27 A 231 Y CG 40.3 29.2 29.4 26 A 231 Y CD1 40.7 29.8 30.6 25 A 231 Y CE1 41.9 30.5 30.7 26 A 231 Y CD2 41.2 29.2 28.3 28 A 231 Y CE2 42.4 29.9 28.4 25 A 231 Y CZ 42.7 30.6 29.6 24 A 231 Y OH 43.9 31.2 29.6 22 A 231 Y C 39.7 27.0 31.3 29 A 231 Y O 40.8 26.5 31.5 28 A 232 L N 38.9 27.5 32.2 29 A 232 L CA 39.4 27.6 33.6 30 A 232 L CB 38.6 28.6 34.5 32 A 232 L CG 39.1 28.7 35.9 34 A 232 L CD1 40.5 29.3 36.0 31 A 232 L CD2 38.1 29.7 36.7 35 A 232 L C 39.4 26.2 34.3 29 A 232 L O 40.1 25.9 35.2 30 A 233 D N 38.4 25.4 33.9 27 A 233 D CA 38.3 24.1 34.5 26 A 233 D CB 37.1 23.3 33.8 26 A 233 D CG 36.8 22.0 34.5 26 A 233 D OD1 36.7 22.1 35.8 27 A 233 D OD2 36.5 21.0 33.9 30 A 233 D C 39.6 23.3 34.2 25 A 233 D O 39.9 22.4 35.0 27 A 234 Q N 40.3 23.6 33.2 24 A 234 Q CA 41.6 23.0 32.9 23 A 234 Q CB 42.2 23.5 31.6 21 A 234 Q CG 43.4 22.7 31.1 20 A 234 Q CD 43.0 21.3 30.9 22 A 234 Q OE1 41.9 20.9 30.5 20 A 234 Q NE2 44.0 20.4 31.2 19 A 234 Q C 42.5 23.1 34.0 23 A 234 Q O 43.2 22.2 34.4 21 A 235 L N 42.5 24.4 34.6 24 A 235 L CA 43.4 24.6 35.7 26 A 235 L CB 43.5 26.2 35.9 27 A 235 L CG 44.4 26.7 37.0 28 A 235 L CD1 45.8 26.1 36.8 28 A 235 L CD2 44.5 28.2 37.0 30 A 235 L C 42.9 24.0 37.0 26 A 235 L O 43.7 23.5 37.8 26 A 236 N N 41.6 23.9 37.2 27 A 236 N CA 41.0 23.2 38.3 27 A 236 N CB 39.5 23.2 38.3 30 A 236 N CG 38.8 24.5 38.4 34 A 236 N OD1 39.4 25.5 39.0 34 A 236 N ND2 37.6 24.6 38.0 33 A 236 N C 41.5 21.7 38.4 25 A 236 N O 41.7 21.2 39.4 24 A 237 H N 41.5 21.1 37.2 25 A 237 H CA 42.0 19.7 37.1 22 A 237 H CB 41.7 19.2 35.7 25 A 237 H CG 40.3 18.7 35.4 27 A 237 H CD2 39.2 19.4 35.1 26 A 237 H ND1 40.0 17.4 35.5 26 A 237 H CE1 38.7 17.2 35.3 29 A 237 H NE2 38.2 18.4 35.1 28 A 237 H C 43.4 19.5 37.5 22 A 237 H O 43.8 18.6 38.2 21 A 238 I N 44.3 20.4 36.9 21 A 238 I CA 45.7 20.4 37.2 20 A 238 I CB 46.4 21.4 36.4 22 A 238 I CG2 47.9 21.4 36.7 20 A 238 I CG1 46.2 21.2 34.9 21 A 238 I CD1 46.8 22.3 34.0 19 A 238 I C 46.0 20.6 38.7 23 A 238 I O 46.7 19.8 39.3 20 A 239 L N 45.4 21.6 39.3 22 A 239 L CA 45.6 21.9 40.7 21 A 239 L CB 45.1 23.3 41.1 21 A 239 L CG 45.8 24.4 40.4 22 A 239 L CD1 45.3 25.7 40.9 22 A 239 L CD2 47.3 24.3 40.5 23 A 239 L C 45.0 20.8 41.6 23 A 239 L O 45.4 20.6 42.7 23 A 240 G N 43.9 20.2 41.1 22 A 240 G CA 43.3 19.1 41.8 24 A 240 G C 44.2 17.9 42.1 25 A 240 G O 44.0 17.2 43.1 26 A 241 I N 45.1 17.7 41.2 24 A 241 I CA 46.1 16.6 41.3 22 A 241 I CB 46.3 15.9 40.0 22 A 241 I CG2 47.6 15.1 40.0 19 A 241 I CG1 45.1 15.0 39.7 23 A 241 I CD1 45.1 14.3 38.4 27 A 241 I C 47.4 17.1 41.9 22 A 241 I O 48.0 16.4 42.8 21 A 242 L N 47.9 18.2 41.4 21 A 242 L CA 49.2 18.7 41.9 21 A 242 L CB 49.8 19.7 40.9 21 A 242 L CG 50.9 19.3 40.0 21 A 242 L CD1 50.5 18.0 39.3 20 A 242 L CD2 51.2 20.4 39.0 17 A 242 L C 49.1 19.4 43.3 22 A 242 L O 50.1 19.5 44.0 21 A 243 G N 47.9 19.8 43.7 23 A 243 G CA 47.7 20.4 45.0 23 A 243 G C 48.1 21.9 44.8 25 A 243 G O 48.5 22.4 43.8 25 A 244 S N 47.9 22.6 45.9 25 A 244 S CA 48.2 24.1 46.0 25 A 244 S CB 47.9 24.6 47.3 26 A 244 S OG 46.5 24.4 47.7 24 A 244 S C 49.7 24.3 45.7 25 A 244 S O 50.6 23.6 46.1 25 A 245 P N 50.0 25.4 44.9 26 A 245 P CD 49.0 26.1 44.1 26 A 245 P CA 51.4 25.7 44.5 25 A 245 P CB 51.2 26.8 43.5 25 A 245 P CG 49.9 26.5 42.9 27 A 245 P C 52.1 26.3 45.8 25 A 245 P O 51.6 27.0 46.6 21 A 246 S N 53.4 25.9 45.9 26 A 246 S CA 54.3 26.3 47.0 27 A 246 S CB 55.6 25.7 46.9 26 A 246 S OG 56.3 26.2 45.8 26 A 246 S C 54.4 27.8 47.0 27 A 246 S O 54.1 28.5 45.9 27 A 247 Q N 54.9 28.4 48.1 29 A 247 Q CA 55.0 29.8 48.1 33 A 247 Q CB 55.4 30.3 49.5 36 A 247 Q CG 55.7 31.8 49.7 40 A 247 Q CD 55.8 32.2 51.2 44 A 247 Q OE1 54.8 32.1 51.9 45 A 247 Q NE2 56.9 32.7 51.6 45 A 247 Q C 56.1 30.3 47.1 33 A 247 Q O 55.9 31.4 46.5 33 A 248 E N 57.2 29.6 47.0 34 A 248 E CA 58.2 29.9 46.0 36 A 248 E CB 59.4 29.0 46.1 40 A 248 E CG 60.5 29.3 45.1 44 A 248 E CD 61.7 28.5 45.4 47 A 248 E OE1 61.7 27.3 45.1 48 A 248 E OE2 62.8 29.1 45.8 51 A 248 E C 57.6 30.0 44.6 37 A 248 E O 58.0 30.8 43.8 37 A 249 D N 56.7 29.0 44.3 35 A 249 D CA 56.1 28.9 43.0 33 A 249 D CB 55.4 27.6 42.8 34 A 249 D CG 56.4 26.5 42.5 33 A 249 D OD1 57.6 26.8 42.5 32 A 249 D OD2 56.0 25.4 42.2 34 A 249 D C 55.1 30.1 42.8 33 A 249 D O 55.0 30.6 41.7 31 A 250 L N 54.5 30.5 43.9 34 A 250 L CA 53.5 31.6 43.8 36 A 250 L CB 52.7 31.7 45.1 37 A 250 L CG 51.3 31.1 45.1 38 A 250 L CD1 50.6 31.3 46.4 39 A 250 L CD2 50.5 31.7 44.0 39 A 250 L C 54.3 32.9 43.6 37 A 250 L O 53.8 33.8 42.9 37 A 251 N N 55.5 33.0 44.1 38 A 251 N CA 56.3 34.2 44.0 40 A 251 N CB 57.4 34.2 45.0 43 A 251 N CG 57.0 34.6 46.4 44 A 251 N OD1 56.3 35.5 46.6 46 A 251 N ND2 57.4 33.8 47.4 46 A 251 N C 56.9 34.3 42.5 40 A 251 N O 57.2 35.4 42.1 39 A 252 C N 56.9 33.1 41.8 40 A 252 C CA 57.4 33.1 40.5 40 A 252 C CB 57.9 31.7 40.1 40 A 252 C SG 59.6 31.4 40.8 46 A 252 C C 56.3 33.5 39.5 37 A 252 C O 56.5 33.7 38.3 36 A 253 I N 55.1 33.7 40.1 36 A 253 I CA 54.0 34.1 39.3 37 A 253 I CB 52.6 33.7 40.0 37 A 253 I CG2 51.7 34.9 40.2 36 A 253 I CG1 51.9 32.6 39.1 39 A 253 I CD1 52.7 31.3 39.0 37 A 253 I C 54.1 35.7 39.3 38 A 253 I O 54.1 36.3 40.4 40 A 254 I N 54.2 36.3 38.1 36 A 254 I CA 54.4 37.7 38.1 35 A 254 I CB 55.2 38.2 36.9 40 A 254 I CG2 56.6 37.6 36.9 44 A 254 I CG1 54.5 37.8 35.6 41 A 254 I CD1 55.1 38.5 34.3 44 A 254 I C 53.1 38.5 38.0 30 A 254 I O 53.0 39.7 38.4 29 A 255 N N 52.0 37.8 37.6 26 A 255 N CA 50.7 38.5 37.5 25 A 255 N CB 49.8 37.8 36.5 23 A 255 N CG 50.2 38.0 35.0 24 A 255 N OD1 50.7 39.1 34.7 23 A 255 N ND2 50.0 37.0 34.2 24 A 255 N C 50.0 38.7 38.8 23 A 255 N O 49.9 37.7 39.6 20 A 256 L N 49.6 39.9 39.1 23 A 256 L CA 48.9 40.2 40.3 23 A 256 L CB 48.5 41.7 40.3 23 A 256 L CG 47.5 42.2 41.3 24 A 256 L CD1 48.1 42.0 42.7 21 A 256 L CD2 47.2 43.7 41.1 24 A 256 L C 47.6 39.4 40.4 22 A 256 L O 47.3 38.8 41.4 20 A 257 K N 46.9 39.3 39.2 21 A 257 K CA 45.6 38.6 39.2 21 A 257 K CB 45.0 38.8 37.8 22 A 257 K CG 44.4 40.2 37.6 28 A 257 K CD 43.8 40.4 36.2 27 A 257 K CE 43.0 41.6 36.0 30 A 257 K NZ 42.4 41.7 34.7 27 A 257 K C 45.8 37.1 39.4 20 A 257 K O 45.0 36.4 40.0 19 A 258 A N 46.9 36.5 38.8 17 A 258 A CA 47.2 35.1 38.9 19 A 258 A CB 48.3 34.7 38.0 18 A 258 A C 47.5 34.8 40.4 20 A 258 A O 47.1 33.8 41.0 20 A 259 R N 48.3 35.7 41.0 20 A 259 R CA 48.7 35.5 42.4 22 A 259 R CB 49.7 36.6 42.8 25 A 259 R CG 49.9 36.6 44.3 32 A 259 R CD 50.9 37.7 44.7 40 A 259 R NE 52.2 37.5 44.0 46 A 259 R CZ 53.1 36.6 44.3 49 A 259 R NH1 52.9 35.8 45.4 51 A 259 R NH2 54.2 36.5 43.6 51 A 259 R C 47.5 35.5 43.3 20 A 259 R O 47.3 34.7 44.2 21 A 260 N N 46.6 36.5 43.1 18 A 260 N CA 45.4 36.7 43.9 19 A 260 N CB 44.7 38.0 43.5 19 A 260 N CG 45.4 39.3 44.0 21 A 260 N OD1 46.1 39.2 44.9 20 A 260 N ND2 45.0 40.4 43.4 20 A 260 N C 44.5 35.5 43.8 18 A 260 N O 44.0 35.0 44.8 17 A 261 Y N 44.3 35.0 42.5 19 A 261 Y CA 43.4 33.9 42.3 19 A 261 Y CB 43.4 33.5 40.8 20 A 261 Y CG 42.6 32.2 40.6 21 A 261 Y CD1 41.2 32.2 40.8 20 A 261 Y CE1 40.5 31.0 40.6 24 A 261 Y CD2 43.2 31.1 40.1 20 A 261 Y CE2 42.5 29.9 39.8 24 A 261 Y CZ 41.2 29.9 40.1 24 A 261 Y OH 40.4 28.7 39.9 26 A 261 Y C 43.9 32.6 43.1 18 A 261 Y O 43.2 32.0 43.9 18 A 262 L N 45.2 32.3 42.9 18 A 262 L CA 45.8 31.2 43.6 20 A 262 L CB 47.2 30.9 43.2 19 A 262 L CG 47.4 30.6 41.7 20 A 262 L CD1 48.9 30.5 41.3 19 A 262 L CD2 46.7 29.3 41.4 21 A 262 L C 45.7 31.3 45.1 20 A 262 L O 45.4 30.3 45.8 20 A 263 L N 46.0 32.5 45.7 21 A 263 L CA 45.9 32.7 47.1 22 A 263 L CB 46.5 34.1 47.5 22 A 263 L CG 48.0 34.3 47.3 25 A 263 L CD1 48.3 35.8 47.6 24 A 263 L CD2 48.8 33.4 48.3 25 A 263 L C 44.5 32.6 47.7 21 A 263 L O 44.3 32.3 48.8 21 A 264 S N 43.5 32.8 46.8 21 A 264 S CA 42.1 32.7 47.2 20 A 264 S CB 41.2 33.5 46.2 21 A 264 S OG 41.0 32.8 45.0 17 A 264 S C 41.6 31.3 47.3 21 A 264 S O 40.5 31.1 47.8 20 A 265 L N 42.3 30.3 46.7 21 A 265 L CA 41.8 28.9 46.7 22 A 265 L CB 42.5 28.2 45.6 22 A 265 L CG 42.2 28.7 44.2 22 A 265 L CD1 43.0 27.9 43.1 19 A 265 L CD2 40.7 28.6 43.9 21 A 265 L C 42.1 28.2 48.0 23 A 265 L O 43.1 28.5 48.7 23 A 266 P N 41.2 27.3 48.4 24 A 266 P CD 39.9 27.0 47.8 24 A 266 P CA 41.4 26.5 49.6 25 A 266 P CB 40.1 25.7 49.7 25 A 266 P CG 39.1 26.5 48.9 27 A 266 P C 42.6 25.6 49.4 26 A 266 P O 42.9 25.2 48.3 25 A 267 H N 43.3 25.4 50.5 28 A 267 H CA 44.5 24.6 50.4 30 A 267 H CB 45.2 24.4 51.8 33 A 267 H CG 46.4 23.5 51.7 35 A 267 H CD2 47.3 23.3 50.8 36 A 267 H ND1 46.8 22.8 52.8 37 A 267 H CE1 47.8 22.1 52.5 38 A 267 H NE2 48.2 22.3 51.3 37 A 267 H C 44.2 23.2 49.9 30 A 267 H O 43.2 22.6 50.4 30 A 268 K N 44.9 22.7 48.9 30 A 268 K CA 44.7 21.3 48.4 32 A 268 K CB 44.1 21.5 46.9 35 A 268 K CG 43.8 20.2 46.2 39 A 268 K CD 42.6 19.5 46.8 40 A 268 K CE 42.3 18.2 46.1 42 A 268 K NZ 43.5 17.2 46.1 40 A 268 K C 46.0 20.5 48.4 32 A 268 K O 47.0 21.0 47.9 32 A 269 N N 45.9 19.3 48.9 32 A 269 N CA 47.1 18.5 48.9 33 A 269 N CB 47.1 17.5 50.1 36 A 269 N CG 47.5 18.1 51.4 37 A 269 N OD1 48.6 18.7 51.6 38 A 269 N ND2 46.5 18.1 52.4 39 A 269 N C 47.4 17.7 47.6 32 A 269 N O 46.5 17.3 46.9 29 A 270 K N 48.7 17.5 47.4 33 A 270 K CA 49.1 16.8 46.2 35 A 270 K CB 50.6 16.7 46.1 36 A 270 K CG 51.2 16.0 44.9 38 A 270 K CD 52.7 15.9 44.9 40 A 270 K CE 53.2 15.3 43.6 41 A 270 K NZ 52.9 16.1 42.4 41 A 270 K C 48.5 15.3 46.2 35 A 270 K O 48.5 14.7 47.3 35 A 271 V N 48.1 14.8 45.1 36 A 271 V CA 47.6 13.4 45.0 36 A 271 V CB 46.5 13.3 44.0 36 A 271 V CG1 46.1 11.9 43.8 37 A 271 V CG2 45.2 14.1 44.5 37 A 271 V C 48.8 12.6 44.5 36 A 271 V O 49.3 12.8 43.4 36 A 272 P N 49.2 11.6 45.3 35 A 272 P CD 48.5 11.2 46.6 35 A 272 P CA 50.3 10.7 44.9 33 A 272 P CB 50.2 9.6 46.0 35 A 272 P CG 49.6 10.3 47.2 36 A 272 P C 50.1 10.1 43.5 32 A 272 P O 49.1 9.6 43.1 31 A 273 W N 51.2 10.1 42.8 30 A 273 W CA 51.2 9.5 41.5 29 A 273 W CB 52.5 9.8 40.7 28 A 273 W CG 52.8 11.2 40.5 27 A 273 W CD2 52.0 12.1 39.6 25 A 273 W CE2 52.7 13.4 39.7 26 A 273 W CE3 50.9 11.9 38.8 25 A 273 W CD1 53.8 12.0 41.0 27 A 273 W NE1 53.7 13.3 40.5 26 A 273 W CZ2 52.2 14.5 39.0 26 A 273 W CZ3 50.4 13.0 38.1 28 A 273 W CH2 51.0 14.3 38.2 27 A 273 W C 50.9 8.0 41.5 29 A 273 W O 50.2 7.5 40.6 28 A 274 N N 51.4 7.3 42.5 30 A 274 N CA 51.2 5.9 42.6 33 A 274 N CB 52.1 5.2 43.6 37 A 274 N CG 52.1 5.9 45.0 42 A 274 N OD1 51.0 6.0 45.6 44 A 274 N ND2 53.2 6.3 45.5 46 A 274 N C 49.7 5.6 43.0 33 A 274 N O 49.3 4.4 42.9 34 A 275 R N 49.0 6.6 43.5 33 A 275 R CA 47.6 6.3 43.8 33 A 275 R CB 47.1 7.3 44.9 37 A 275 R CG 47.6 6.9 46.3 43 A 275 R CD 47.2 8.0 47.3 49 A 275 R NE 45.8 8.2 47.3 53 A 275 R CZ 45.2 9.0 48.2 55 A 275 R NH1 45.9 9.7 49.1 55 A 275 R NH2 43.8 9.2 48.1 56 A 275 R C 46.7 6.5 42.5 32 A 275 R O 45.7 5.8 42.3 31 A 276 L N 47.2 7.4 41.6 30 A 276 L CA 46.5 7.6 40.4 30 A 276 L CB 46.9 8.9 39.7 31 A 276 L CG 46.3 10.2 40.3 34 A 276 L CD1 46.9 11.4 39.6 35 A 276 L CD2 44.8 10.2 40.1 35 A 276 L C 46.9 6.5 39.4 27 A 276 L O 46.0 6.0 38.6 27 A 277 F N 48.1 6.0 39.5 28 A 277 F CA 48.6 5.0 38.6 28 A 277 F CB 49.7 5.6 37.6 27 A 277 F CG 49.1 6.8 36.9 26 A 277 F CD1 48.2 6.6 35.8 27 A 277 F CD2 49.6 8.1 37.2 26 A 277 F CE1 47.7 7.7 35.1 28 A 277 F CE2 49.1 9.2 36.4 27 A 277 F CZ 48.1 8.9 35.4 26 A 277 F C 49.3 3.9 39.5 29 A 277 F O 50.5 3.8 39.6 29 A 278 P N 48.5 3.1 40.2 31 A 278 P CD 47.0 3.1 40.1 31 A 278 P CA 49.0 2.0 41.0 31 A 278 P CB 47.7 1.5 41.7 32 A 278 P CG 46.7 1.7 40.7 31 A 278 P C 49.7 0.9 40.4 32 A 278 P O 50.5 0.2 41.0 34 A 279 N N 49.5 0.7 39.1 33 A 279 N CA 50.2 −0.4 38.4 33 A 279 N CB 49.2 −1.2 37.5 34 A 279 N CG 48.0 −1.7 38.3 33 A 279 N OD1 46.9 −1.6 37.9 35 A 279 N ND2 48.3 −2.2 39.5 32 A 279 N C 51.4 0.1 37.5 32 A 279 N O 52.0 −0.7 36.8 31 A 280 A N 51.6 1.4 37.5 31 A 280 A CA 52.7 2.0 36.7 30 A 280 A CB 52.5 3.5 36.5 28 A 280 A C 54.1 1.8 37.3 29 A 280 A O 54.3 1.7 38.5 28 A 281 D N 55.1 1.7 36.4 29 A 281 D CA 56.5 1.6 36.8 29 A 281 D CB 57.4 1.5 35.5 32 A 281 D CG 58.8 1.3 35.8 35 A 281 D OD1 59.4 2.0 36.6 38 A 281 D OD2 59.4 0.3 35.2 39 A 281 D C 56.9 2.8 37.6 28 A 281 D O 56.5 3.9 37.3 28 A 282 S N 57.6 2.6 38.7 26 A 282 S CA 57.9 3.7 39.6 28 A 282 S CB 58.5 3.2 40.9 28 A 282 S OG 59.8 2.6 40.7 34 A 282 S C 58.9 4.7 38.9 27 A 282 S O 58.9 5.9 39.3 26 A 283 K N 59.7 4.2 38.0 27 A 283 K CA 60.6 5.2 37.3 25 A 283 K CB 61.7 4.4 36.5 27 A 283 K CG 62.8 3.8 37.4 29 A 283 K CD 63.8 3.0 36.7 32 A 283 K CE 64.8 2.4 37.6 34 A 283 K NZ 65.8 1.5 37.0 35 A 283 K C 59.8 6.0 36.4 22 A 283 K O 60.1 7.2 36.2 21 A 284 A N 58.7 5.5 35.8 22 A 284 A CA 57.9 6.2 34.9 22 A 284 A CB 56.8 5.3 34.2 21 A 284 A C 57.2 7.3 35.7 22 A 284 A O 57.0 8.5 35.2 22 A 285 L N 56.7 7.0 36.9 21 A 285 L CA 56.0 8.0 37.7 21 A 285 L CB 55.3 7.3 38.9 23 A 285 L CG 54.2 6.3 38.6 22 A 285 L CD1 53.6 5.9 39.9 23 A 285 L CD2 53.2 6.9 37.6 22 A 285 L C 57.0 9.1 38.2 21 A 285 L O 56.6 10.2 38.4 23 A 286 D N 58.2 8.7 38.4 21 A 286 D CA 59.2 9.7 38.8 21 A 286 D CB 60.5 9.1 39.2 22 A 286 D CG 61.5 10.1 39.7 26 A 286 D OD1 62.4 10.5 38.9 25 A 286 D OD2 61.4 10.5 40.9 31 A 286 D C 59.5 10.7 37.6 20 A 286 D O 59.6 11.9 37.9 21 A 287 L N 59.6 10.2 36.4 21 A 287 L CA 59.8 11.1 35.3 21 A 287 L CB 60.1 10.2 34.0 18 A 287 L CG 60.3 10.9 32.7 20 A 287 L CD1 61.3 12.1 32.9 17 A 287 L CD2 60.8 10.0 31.6 19 A 287 L C 58.5 11.9 35.0 20 A 287 L O 58.5 13.1 34.8 22 A 288 L N 57.3 11.2 35.2 20 A 288 L CA 56.0 11.9 35.0 19 A 288 L CB 54.9 10.9 35.3 19 A 288 L CG 53.4 11.5 35.2 19 A 288 L CD1 53.2 12.0 33.8 15 A 288 L CD2 52.4 10.4 35.6 20 A 288 L C 55.9 13.1 36.0 20 A 288 L O 55.5 14.2 35.6 20 A 289 D N 56.4 12.9 37.2 19 A 289 D CA 56.4 13.9 38.2 19 A 289 D CB 56.9 13.4 39.6 20 A 289 D CG 56.9 14.4 40.7 21 A 289 D OD1 55.8 14.8 41.1 24 A 289 D OD2 58.0 14.8 41.1 23 A 289 D C 57.2 15.1 37.8 18 A 289 D O 56.8 16.3 38.0 17 A 290 K N 58.3 14.9 37.2 18 A 290 K CA 59.2 15.9 36.8 19 A 290 K CB 60.6 15.4 36.5 18 A 290 K CG 61.4 14.9 37.8 20 A 290 K CD 62.7 14.3 37.4 24 A 290 K CE 63.6 14.2 38.7 27 A 290 K NZ 63.0 13.4 39.8 28 A 290 K C 58.7 16.7 35.5 19 A 290 K O 59.0 17.9 35.4 21 A 291 M N 58.0 16.0 34.7 19 A 291 M CA 57.4 16.7 33.5 19 A 291 M CB 57.1 15.6 32.4 18 A 291 M CG 58.2 14.8 31.9 22 A 291 M SD 57.8 13.6 30.7 26 A 291 M CE 58.5 14.3 29.3 28 A 291 M C 56.2 17.5 33.8 19 A 291 M O 55.9 18.5 33.2 18 A 292 L N 55.4 17.0 34.8 19 A 292 L CA 54.2 17.7 35.2 19 A 292 L CB 53.1 16.7 35.5 19 A 292 L CG 52.7 15.9 34.2 16 A 292 L CD1 51.5 15.0 34.5 16 A 292 L CD2 52.4 16.9 33.1 16 A 292 L C 54.5 18.5 36.5 20 A 292 L O 53.7 18.5 37.4 22 A 293 T N 55.6 19.3 36.4 20 A 293 T CA 56.0 20.1 37.5 20 A 293 T CB 57.5 20.3 37.6 23 A 293 T OG1 58.1 19.1 38.0 26 A 293 T CG2 57.9 21.5 38.5 24 A 293 T C 55.3 21.5 37.3 19 A 293 T O 55.3 22.0 36.2 17 A 294 F N 54.7 22.0 38.3 18 A 294 F CA 53.9 23.3 38.2 19 A 294 F CB 53.3 23.7 39.6 19 A 294 F CG 52.5 24.9 39.6 20 A 294 F CD1 51.2 24.9 39.1 20 A 294 F CD2 53.0 26.2 39.9 20 A 294 F CE1 50.4 26.0 39.0 22 A 294 F CE2 52.2 27.3 39.8 20 A 294 F CZ 50.9 27.3 39.4 21 A 294 F C 54.7 24.5 37.7 19 A 294 F O 54.3 25.1 36.7 18 A 295 N N 55.8 24.7 38.3 20 A 295 N CA 56.7 25.8 37.9 19 A 295 N CB 57.7 26.2 39.0 22 A 295 N CG 58.4 27.5 38.8 26 A 295 N OD1 58.7 27.8 37.7 25 A 295 N ND2 58.8 28.1 39.9 26 A 295 N C 57.5 25.4 36.6 21 A 295 N O 58.3 24.5 36.7 19 A 296 P N 57.3 26.1 35.5 19 A 296 P CD 56.3 27.2 35.3 21 A 296 P CA 58.0 25.8 34.3 22 A 296 P CB 57.4 26.8 33.3 19 A 296 P CG 56.9 27.9 34.1 21 A 296 P C 59.5 25.9 34.4 22 A 296 P O 60.3 25.2 33.7 22 A 297 H N 60.0 26.8 35.3 23 A 297 H CA 61.5 26.9 35.5 25 A 297 H CB 61.8 28.2 36.3 28 A 297 H CG 61.2 29.4 35.7 32 A 297 H CD2 61.6 30.1 34.6 33 A 297 H ND1 60.1 30.1 36.1 34 A 297 H CE1 59.8 31.1 35.3 34 A 297 H NE2 60.7 31.2 34.4 35 A 297 H C 62.1 25.7 36.2 26 A 297 H O 63.3 25.5 36.1 26 A 298 K N 61.2 25.0 36.9 24 A 298 K CA 61.7 23.8 37.6 26 A 298 K CB 61.0 23.7 39.0 26 A 298 K CG 61.4 24.8 39.9 29 A 298 K CD 60.6 24.6 41.2 33 A 298 K CE 61.0 25.7 42.2 36 A 298 K NZ 60.0 25.6 43.4 36 A 298 K C 61.4 22.5 36.8 24 A 298 K O 61.9 21.4 37.1 26 A 299 R N 60.6 22.6 35.8 23 A 299 R CA 60.2 21.5 35.0 22 A 299 R CB 59.1 21.9 34.0 20 A 299 R CG 58.4 20.8 33.3 19 A 299 R CD 57.2 21.3 32.5 18 A 299 R NE 56.3 22.1 33.4 15 A 299 R CZ 55.5 23.1 33.0 16 A 299 R NH1 55.5 23.5 31.8 14 A 299 R NH2 54.8 23.7 33.9 18 A 299 R C 61.4 20.9 34.2 22 A 299 R O 62.2 21.7 33.7 22 A 300 I N 61.5 19.6 34.1 22 A 300 I CA 62.6 18.9 33.4 22 A 300 I CB 62.4 17.4 33.6 21 A 300 I CG2 61.2 16.9 32.9 21 A 300 I CG1 63.7 16.7 33.1 21 A 300 I CD1 63.7 15.2 33.5 20 A 300 I C 62.6 19.3 31.9 21 A 300 I O 61.6 19.5 31.3 18 A 301 E N 63.9 19.4 31.4 20 A 301 E CA 64.0 19.8 30.0 20 A 301 E CB 65.2 20.7 29.8 23 A 301 E CG 65.1 22.1 30.4 26 A 301 E CD 66.1 23.1 29.9 28 A 301 E OE1 67.0 22.7 29.0 30 A 301 E OE2 66.1 24.2 30.4 33 A 301 E C 64.2 18.5 29.2 18 A 301 E O 64.4 17.4 29.7 16 A 302 V N 64.0 18.6 27.8 18 A 302 V CA 64.1 17.4 27.0 17 A 302 V CB 63.8 17.7 25.5 20 A 302 V CG1 65.0 18.4 24.9 19 A 302 V CG2 63.4 16.5 24.8 18 A 302 V C 65.3 16.5 27.1 17 A 302 V O 65.2 15.3 27.2 17 A 303 E N 66.5 17.1 27.2 18 A 303 E CA 67.7 16.3 27.3 19 A 303 E CB 68.9 17.2 27.1 24 A 303 E CG 69.0 17.8 25.7 28 A 303 E CD 70.2 18.8 25.6 30 A 303 E OE1 70.2 19.8 26.4 32 A 303 E OE2 71.0 18.6 24.7 33 A 303 E C 67.8 15.6 28.6 19 A 303 E O 68.2 14.4 28.7 20 A 304 Q N 67.3 16.2 29.7 21 A 304 Q CA 67.3 15.6 31.0 20 A 304 Q CB 66.8 16.7 32.1 23 A 304 Q CG 67.8 17.8 32.4 24 A 304 Q CD 67.2 18.8 33.3 27 A 304 Q OE1 66.3 19.6 33.0 23 A 304 Q NE2 67.7 18.7 34.6 25 A 304 Q C 66.3 14.5 31.0 19 A 304 Q O 66.5 13.4 31.7 19 A 305 A N 65.1 14.7 30.4 19 A 305 A CA 64.1 13.6 30.3 17 A 305 A CB 62.9 14.2 29.6 17 A 305 A C 64.7 12.4 29.6 17 A 305 A O 64.5 11.3 30.1 18 A 306 L N 65.4 12.6 28.5 17 A 306 L CA 65.9 11.5 27.8 16 A 306 L CB 66.7 12.0 26.5 16 A 306 L CG 65.8 12.3 25.3 16 A 306 L CD1 66.5 13.2 24.3 13 A 306 L CD2 65.4 10.9 24.7 14 A 306 L C 67.0 10.7 28.7 19 A 306 L O 67.2 9.5 28.5 19 A 307 A N 67.6 11.4 29.6 18 A 307 A CA 68.6 10.9 30.5 18 A 307 A CB 69.7 12.0 30.8 16 A 307 A C 68.1 10.3 31.8 21 A 307 A O 68.8 9.8 32.6 20 A 308 H N 66.8 10.4 31.9 20 A 308 H CA 66.1 9.9 33.1 20 A 308 H CB 64.6 10.3 33.1 21 A 308 H CG 63.9 9.9 34.4 21 A 308 H CD2 63.7 10.7 35.5 21 A 308 H ND1 63.5 8.7 34.7 20 A 308 H CE1 62.9 8.7 35.9 22 A 308 H NE2 63.0 9.9 36.4 22 A 308 H C 66.2 8.3 33.2 21 A 308 H O 66.3 7.7 32.1 21 A 309 P N 66.4 7.7 34.4 22 A 309 P CD 66.5 8.4 35.7 24 A 309 P CA 66.5 6.3 34.5 22 A 309 P CB 66.5 6.1 36.0 24 A 309 P CG 67.2 7.3 36.5 24 A 309 P C 65.4 5.4 33.8 22 A 309 P O 65.6 4.3 33.4 21 A 310 Y N 64.2 6.0 33.7 21 A 310 Y CA 63.1 5.3 33.0 20 A 310 Y CB 61.8 6.1 33.1 20 A 310 Y CG 60.6 5.4 32.4 21 A 310 Y CD1 60.2 4.1 32.9 19 A 310 Y CE1 59.1 3.4 32.3 20 A 310 Y CD2 59.9 5.9 31.3 19 A 310 Y CE2 58.9 5.2 30.7 20 A 310 Y CZ 58.5 4.0 31.2 20 A 310 Y OH 57.4 3.3 30.6 19 A 310 Y C 63.5 4.9 31.6 19 A 310 Y O 63.0 3.9 31.1 18 A 311 L N 64.2 5.8 30.9 20 A 311 L CA 64.6 5.6 29.5 21 A 311 L CB 64.3 6.9 28.7 21 A 311 L CG 62.9 7.5 28.7 23 A 311 L CD1 62.9 8.8 28.0 25 A 311 L CD2 62.0 6.5 28.0 23 A 311 L C 66.0 5.1 29.3 22 A 311 L O 66.5 5.1 28.2 22 A 312 E N 66.7 4.7 30.4 24 A 312 E CA 68.1 4.3 30.3 27 A 312 E CB 68.6 3.9 31.7 28 A 312 E CG 67.9 2.7 32.2 34 A 312 E CD 68.2 2.4 33.7 39 A 312 E OE1 69.4 2.4 34.0 39 A 312 E OE2 67.3 2.3 34.5 40 A 312 E C 68.5 3.3 29.3 26 A 312 E O 69.6 3.2 28.8 26 A 313 Q N 67.5 2.4 28.9 26 A 313 Q CA 67.8 1.4 27.9 27 A 313 Q CB 66.8 0.2 28.0 29 A 313 Q CG 65.4 0.6 27.6 32 A 313 Q CD 64.4 −0.5 27.8 35 A 313 Q OE1 64.5 −1.5 27.2 36 A 313 Q NE2 63.5 −0.3 28.8 34 A 313 Q C 67.9 1.9 26.5 26 A 313 Q O 68.4 1.2 25.6 26 A 314 Y N 67.3 3.1 26.3 25 A 314 Y CA 67.3 3.6 24.9 24 A 314 Y CB 65.9 4.0 24.5 23 A 314 Y CG 65.0 2.9 24.4 24 A 314 Y CD1 65.2 1.9 23.5 23 A 314 Y CE1 64.4 0.7 23.4 27 A 314 Y CD2 63.9 2.8 25.2 22 A 314 Y CE2 63.0 1.6 25.1 23 A 314 Y CZ 63.3 0.6 24.2 24 A 314 Y OH 62.5 −0.5 24.1 25 A 314 Y C 68.2 4.9 24.8 21 A 314 Y O 68.7 5.2 23.8 21 A 315 Y N 68.5 5.5 26.0 21 A 315 Y CA 69.3 6.7 26.0 20 A 315 Y CB 69.5 7.1 27.4 21 A 315 Y CG 70.3 8.4 27.6 22 A 315 Y CD1 70.0 9.5 26.8 22 A 315 Y CE1 70.6 10.8 27.0 23 A 315 Y CD2 71.2 8.6 28.6 23 A 315 Y CE2 71.9 9.9 28.8 22 A 315 Y CZ 71.5 10.9 28.0 22 A 315 Y OH 72.1 12.1 28.2 23 A 315 Y C 70.7 6.5 25.3 19 A 315 Y O 71.4 5.6 25.7 17 A 316 D N 70.9 7.3 24.3 20 A 316 D CA 72.2 7.3 23.5 20 A 316 D CB 72.2 6.2 22.5 20 A 316 D CG 73.5 6.2 21.7 22 A 316 D OD1 74.4 6.9 22.0 20 A 316 D OD2 73.6 5.4 20.7 21 A 316 D C 72.3 8.7 22.8 21 A 316 D O 71.8 8.8 21.7 18 A 317 P N 72.9 9.7 23.5 21 A 317 P CD 73.6 9.6 24.8 19 A 317 P CA 73.1 11.0 22.9 21 A 317 P CB 73.9 11.7 23.9 23 A 317 P CG 73.6 11.0 25.2 22 A 317 P C 73.7 11.1 21.5 21 A 317 P O 73.3 12.0 20.7 23 A 318 S N 74.5 10.1 21.2 21 A 318 S CA 75.2 10.1 19.9 20 A 318 S CB 76.4 9.2 19.9 19 A 318 S OG 76.0 7.8 20.0 22 A 318 S C 74.2 9.6 18.8 21 A 318 S O 74.4 9.8 17.6 18 A 319 D N 73.1 9.0 19.3 20 A 319 D CA 72.0 8.6 18.3 19 A 319 D CB 71.8 7.1 18.5 19 A 319 D CG 70.9 6.5 17.4 22 A 319 D OD1 71.1 6.8 16.2 19 A 319 D OD2 70.1 5.6 17.7 20 A 319 D C 70.8 9.4 18.5 20 A 319 D O 69.6 8.9 18.2 21 A 320 E N 70.9 10.6 19.1 18 A 320 E CA 69.8 11.5 19.3 19 A 320 E CB 69.6 11.6 20.8 19 A 320 E CG 68.9 10.3 21.4 19 A 320 E CD 69.1 10.1 22.8 23 A 320 E OE1 69.6 11.1 23.5 23 A 320 E OE2 68.8 9.0 23.4 22 A 320 E C 70.3 12.8 18.7 19 A 320 E O 70.7 13.8 19.4 21 A 321 P N 70.2 12.9 17.4 19 A 321 P CD 69.6 11.9 16.5 19 A 321 P CA 70.6 14.1 16.6 20 A 321 P CB 70.5 13.7 15.1 20 A 321 P CG 69.4 12.7 15.2 21 A 321 P C 69.9 15.4 16.9 21 A 321 P O 68.7 15.4 17.3 19 A 322 I N 70.6 16.5 16.7 21 A 322 I CA 70.1 17.8 16.9 22 A 322 I CB 70.9 18.7 17.9 21 A 322 I CG2 70.9 18.0 19.3 21 A 322 I CG1 72.3 18.9 17.4 24 A 322 I CD1 73.1 19.9 18.2 25 A 322 I C 70.1 18.5 15.5 23 A 322 I O 70.8 18.1 14.6 22 A 323 A N 69.4 19.6 15.4 24 A 323 A CA 69.3 20.4 14.1 26 A 323 A CB 68.1 21.4 14.2 23 A 323 A C 70.6 21.1 13.8 27 A 323 A O 71.3 21.7 14.6 25 A 324 E N 70.9 21.1 12.5 31 A 324 E CA 72.1 21.7 11.9 36 A 324 E CB 72.4 21.2 10.6 39 A 324 E CG 73.3 22.2 9.7 47 A 324 E CD 73.7 21.6 8.4 51 A 324 E OE1 72.9 20.8 7.8 54 A 324 E OE2 74.8 21.9 7.9 52 A 324 E C 71.8 23.2 11.8 38 A 324 E O 72.5 24.1 12.3 38 A 325 A N 70.6 23.5 11.3 39 A 325 A CA 70.2 24.9 11.0 39 A 325 A CB 69.9 25.1 9.5 40 A 325 A C 69.0 25.3 11.8 38 A 325 A O 67.8 25.2 11.4 37 A 326 P N 69.2 25.8 13.1 37 A 326 P CD 70.4 25.7 13.8 38 A 326 P CA 68.1 26.2 14.0 37 A 326 P CB 68.8 26.5 15.3 36 A 326 P CG 70.0 25.6 15.2 38 A 326 P C 67.4 27.5 13.4 37 A 326 P O 68.1 28.3 12.7 34 A 327 F N 66.2 27.7 13.8 38 A 327 F CA 65.5 28.9 13.4 40 A 327 F CB 63.9 28.7 13.4 38 A 327 F CG 63.4 27.9 12.2 36 A 327 F CD1 63.0 28.6 11.1 36 A 327 F CD2 63.4 26.5 12.3 34 A 327 F CE1 62.6 27.9 10.0 35 A 327 F CE2 62.9 25.8 11.2 34 A 327 F CZ 62.5 26.5 10.0 36 A 327 F C 65.8 29.9 14.5 43 A 327 F O 65.1 30.2 15.4 43 A 328 K N 67.0 30.6 14.3 48 A 328 K CA 67.5 31.6 15.2 51 A 328 K CB 68.9 32.0 14.9 51 A 328 K CG 69.9 30.9 14.9 53 A 328 K CD 71.3 31.4 14.5 55 A 328 K CE 71.4 31.9 13.1 55 A 328 K NZ 71.0 30.9 12.1 55 A 328 K C 66.6 32.8 15.4 53 A 328 K O 66.5 33.3 16.5 54 A 329 F N 66.0 33.3 14.3 55 A 329 F CA 65.2 34.5 14.4 57 A 329 F CB 65.7 35.5 13.4 59 A 329 F CG 67.2 35.8 13.4 60 A 329 F CD1 68.0 35.0 12.7 61 A 329 F CD2 67.7 36.8 14.2 60 A 329 F CE1 69.4 35.2 12.8 61 A 329 F CE2 69.1 37.0 14.3 61 A 329 F CZ 69.9 36.2 13.6 60 A 329 F C 63.7 34.2 14.1 57 A 329 F O 63.3 33.2 13.5 57 A 330 D N 62.8 35.1 14.6 59 A 330 D CA 61.4 34.9 14.5 60 A 330 D CB 60.6 36.0 15.3 60 A 330 D CG 61.0 35.9 16.8 61 A 330 D OD1 61.0 34.8 17.4 60 A 330 D OD2 61.4 37.0 17.3 61 A 330 D C 61.1 35.1 13.0 60 A 330 D O 61.7 35.9 12.3 59 A 331 M N 60.0 34.4 12.5 60 A 331 M CA 59.6 34.5 11.1 61 A 331 M CB 58.8 33.2 10.8 61 A 331 M CG 59.4 31.9 11.2 61 A 331 M SD 58.4 30.5 10.8 61 A 331 M CE 59.6 29.6 9.7 61 A 331 M C 58.7 35.7 10.9 61 A 331 M O 58.6 36.2 9.7 60 A 332 E N 58.2 36.3 11.9 61 A 332 E CA 57.3 37.5 11.9 61 A 332 E CB 58.2 38.7 11.8 62 A 332 E CG 59.0 38.8 10.6 64 A 332 E CD 60.4 39.4 10.9 65 A 332 E OE1 60.5 40.5 11.5 66 A 332 E OE2 61.4 38.8 10.5 66 A 332 E C 56.3 37.4 10.8 61 A 332 E O 56.4 38.1 9.8 61 A 333 L N 55.2 36.6 11.0 60 A 333 L CA 54.1 36.4 10.0 60 A 333 L CB 54.0 34.9 9.7 58 A 333 L CG 55.2 34.1 9.4 55 A 333 L CD1 54.9 32.7 9.3 55 A 333 L CD2 55.8 34.6 8.0 54 A 333 L C 52.8 37.0 10.5 61 A 333 L O 51.8 37.0 9.7 61 A 334 D N 52.8 37.5 11.7 63 A 334 D CA 51.6 38.0 12.3 64 A 334 D CB 51.8 38.2 13.8 66 A 334 D CG 53.0 39.0 14.1 69 A 334 D OD1 54.1 38.5 13.8 70 A 334 D OD2 52.9 40.1 14.8 71 A 334 D C 51.1 39.3 11.7 63 A 334 D O 49.9 39.6 11.6 62 A 335 D N 52.0 40.1 11.3 62 A 335 D CA 51.7 41.4 10.6 61 A 335 D CB 52.7 42.5 11.0 64 A 335 D CG 54.1 42.1 10.7 65 A 335 D OD1 55.1 42.9 10.8 66 A 335 D OD2 54.3 40.9 10.3 64 A 335 D C 51.6 41.3 9.1 60 A 335 D O 51.8 42.4 8.4 60 A 336 L N 51.3 40.2 8.6 57 A 336 L CA 51.2 40.0 7.1 54 A 336 L CB 52.2 38.9 6.7 53 A 336 L CG 53.7 39.1 7.0 53 A 336 L CD1 54.5 37.9 6.6 51 A 336 L CD2 54.2 40.3 6.4 53 A 336 L C 49.8 39.6 6.7 52 A 336 L O 49.2 38.7 7.2 52 A 337 P N 49.3 40.3 5.6 50 A 337 P CD 49.9 41.5 5.0 49 A 337 P CA 48.0 40.0 5.1 48 A 337 P CB 47.7 41.2 4.2 48 A 337 P CG 49.0 41.6 3.7 49 A 337 P C 48.0 38.7 4.4 46 A 337 P O 49.0 38.3 3.9 45 A 338 K N 46.8 38.1 4.3 45 A 338 K CA 46.7 36.8 3.6 45 A 338 K CB 45.3 36.2 3.6 46 A 338 K CG 44.2 37.2 3.0 45 A 338 K CD 42.9 36.5 3.0 48 A 338 K CE 41.8 37.5 2.6 50 A 338 K NZ 42.1 38.2 1.3 52 A 338 K C 47.2 36.8 2.2 45 A 338 K O 47.7 35.7 1.7 45 A 339 E N 47.2 37.9 1.5 44 A 339 E CA 47.7 38.0 0.1 43 A 339 E CB 47.3 39.3 −0.6 43 A 339 E CG 45.9 39.6 −0.6 46 A 339 E CD 45.3 40.1 0.7 47 A 339 E OE1 45.8 41.0 1.3 47 A 339 E OE2 44.2 39.5 1.1 49 A 339 E C 49.2 37.8 0.1 42 A 339 E O 49.7 37.0 −0.7 41 A 340 K N 49.8 38.5 1.0 40 A 340 K CA 51.3 38.4 1.2 39 A 340 K CB 51.8 39.5 2.2 39 A 340 K CG 53.3 39.4 2.5 39 A 340 K CD 54.1 39.6 1.2 40 A 340 K CE 55.5 39.3 1.5 41 A 340 K NZ 56.3 39.3 0.2 45 A 340 K C 51.7 37.0 1.6 37 A 340 K O 52.7 36.5 1.2 37 A 341 L N 50.9 36.4 2.5 36 A 341 L CA 51.2 35.1 3.0 36 A 341 L CB 50.2 34.7 4.2 34 A 341 L CG 50.4 35.5 5.5 35 A 341 L CD1 49.4 35.2 6.5 33 A 341 L CD2 51.8 35.2 6.1 34 A 341 L C 51.1 34.1 1.9 35 A 341 L O 51.9 33.2 1.8 35 A 342 K N 50.1 34.3 1.0 34 A 342 K CA 49.9 33.4 −0.1 35 A 342 K CB 48.7 33.9 −0.9 36 A 342 K CG 48.3 32.9 −2.0 36 A 342 K CD 47.2 33.6 −2.9 39 A 342 K CE 46.4 32.5 −3.6 39 A 342 K NZ 47.2 31.6 −4.4 41 A 342 K C 51.1 33.4 −1.0 33 A 342 K O 51.5 32.4 −1.5 34 A 343 E N 51.8 34.6 −1.1 34 A 343 E CA 53.0 34.7 −1.9 32 A 343 E CB 53.4 36.1 −2.1 36 A 343 E CG 52.4 37.0 −2.9 40 A 343 E CD 52.8 38.4 −2.9 42 A 343 E OE1 54.0 38.7 −3.0 43 A 343 E OE2 51.8 39.3 −2.7 45 A 343 E C 54.1 33.9 −1.3 32 A 343 E O 55.0 33.3 −2.0 31 A 344 L N 54.2 34.0 0.0 31 A 344 L CA 55.3 33.3 0.8 30 A 344 L CB 55.3 33.7 2.2 31 A 344 L CG 55.6 35.2 2.5 32 A 344 L CD1 55.3 35.6 3.9 33 A 344 L CD2 57.0 35.5 2.1 34 A 344 L C 55.1 31.8 0.6 27 A 344 L O 56.0 31.1 0.4 26 A 345 I N 53.8 31.4 0.7 27 A 345 I CA 53.5 30.0 0.5 27 A 345 I CB 52.0 29.8 0.8 26 A 345 I CG2 51.6 28.4 0.4 25 A 345 I CG1 51.8 29.9 2.4 28 A 345 I CD1 50.3 29.8 2.8 25 A 345 I C 53.8 29.5 −0.9 27 A 345 I O 54.3 28.4 −1.1 26 A 346 F N 53.6 30.4 −1.9 27 A 346 F CA 53.9 30.1 −3.3 28 A 346 F CB 53.4 31.2 −4.2 29 A 346 F CG 53.6 30.9 −5.6 27 A 346 F CD1 52.7 30.0 −6.3 25 A 346 F CD2 54.6 31.5 −6.4 26 A 346 F CE1 52.9 29.7 −7.7 27 A 346 F CE2 54.7 31.2 −7.8 28 A 346 F CZ 53.9 30.4 −8.4 25 A 346 F C 55.4 29.8 −3.4 28 A 346 F O 55.8 28.8 −3.9 29 A 347 E N 56.2 30.8 −3.0 31 A 347 E CA 57.6 30.8 −3.1 33 A 347 E CB 58.2 32.1 −2.6 37 A 347 E CG 57.6 33.3 −3.2 43 A 347 E CD 58.2 34.6 −2.7 46 A 347 E OE1 58.2 34.8 −1.4 46 A 347 E OE2 58.6 35.5 −3.5 48 A 347 E C 58.2 29.6 −2.3 33 A 347 E O 59.1 28.9 −2.8 33 A 348 E N 57.7 29.4 −1.1 32 A 348 E CA 58.1 28.3 −0.2 32 A 348 E CB 57.4 28.4 1.1 34 A 348 E CG 58.1 27.7 2.3 35 A 348 E CD 59.5 28.2 2.6 37 A 348 E OE1 59.6 29.4 2.7 33 A 348 E OE2 60.4 27.4 2.8 39 A 348 E C 57.9 26.9 −0.8 33 A 348 E O 58.7 25.9 −0.5 33 A 349 T N 56.9 26.7 −1.7 31 A 349 T CA 56.6 25.5 −2.3 30 A 349 T CB 55.1 25.3 −2.4 29 A 349 T OG1 54.5 26.4 −3.0 25 A 349 T CG2 54.5 25.2 −1.0 27 A 349 T C 57.2 25.3 −3.7 31 A 349 T O 57.0 24.3 −4.4 30 A 350 A N 57.8 26.4 −4.2 34 A 350 A CA 58.4 26.4 −5.6 37 A 350 A CB 59.1 27.7 −5.8 35 A 350 A C 59.4 25.2 −5.9 39 A 350 A O 59.4 24.7 −7.0 39 A 351 R N 60.2 24.8 −4.9 42 A 351 R CA 61.2 23.8 −5.1 43 A 351 R CB 62.0 23.6 −3.9 46 A 351 R CG 61.2 23.4 −2.6 50 A 351 R CD 62.0 22.9 −1.4 53 A 351 R NE 62.6 21.6 −1.7 58 A 351 R CZ 63.3 20.9 −0.8 59 A 351 R NH1 63.5 21.4 0.4 60 A 351 R NH2 63.8 19.7 −1.1 60 A 351 R C 60.6 22.4 −5.6 43 A 351 R O 61.4 21.6 −6.1 44 A 352 F N 59.3 22.2 −5.5 42 A 352 F CA 58.7 21.0 −5.9 42 A 352 F CB 57.7 20.6 −4.8 42 A 352 F CG 58.2 20.3 −3.5 42 A 352 F CD1 58.9 19.1 −3.3 42 A 352 F CD2 58.1 21.2 −2.4 41 A 352 F CE1 59.5 18.8 −2.0 41 A 352 F CE2 58.7 20.9 −1.2 41 A 352 F CZ 59.3 19.7 −1.0 41 A 352 F C 58.1 21.0 −7.3 41 A 352 F O 57.5 20.0 −7.7 39 A 353 Q N 58.2 22.1 −8.0 43 A 353 Q CA 57.7 22.2 −9.3 47 A 353 Q CB 57.4 23.7 −9.7 46 A 353 Q CG 56.3 24.3 −8.9 44 A 353 Q CD 55.0 23.7 −9.2 43 A 353 Q OE1 54.5 22.8 −8.4 43 A 353 Q NE2 54.3 24.1 −10.3 44 A 353 Q C 58.6 21.6 −10.3 50 A 353 Q O 59.8 21.8 −10.3 50 A 354 P N 58.0 20.8 −11.3 52 A 354 P CD 56.5 20.5 −11.4 53 A 354 P CA 58.7 20.1 −12.3 54 A 354 P CB 57.7 19.6 −13.2 54 A 354 P CG 56.5 19.3 −12.3 54 A 354 P C 59.7 21.1 −13.0 55 A 354 P O 59.2 22.1 −13.5 56 A 355 G N 61.0 20.8 −13.0 57 A 355 G CA 61.9 21.6 −13.7 59 A 355 G C 63.3 21.6 −13.0 60 A 355 G O 64.3 21.3 −13.6 62 A 355 G OXT 63.3 21.9 −11.8 62 A 1 O OH2 52.9 20.9 23.0 17 W 3 O OH2 65.7 21.9 26.1 20 W 4 O OH2 67.2 13.4 18.4 12 W 5 O OH2 46.5 13.3 29.1 18 W 6 O OH2 63.2 21.1 26.4 17 W 7 O OH2 51.3 22.6 27.4 16 W 8 O OH2 61.7 14.6 9.1 19 W 9 O OH2 48.1 19.8 22.6 18 W 10 O OH2 60.4 17.0 8.7 20 W 11 O OH2 67.3 19.8 27.3 27 W 12 O OH2 46.5 27.9 −17.8 21 W 13 O OH2 45.3 15.8 30.0 18 W 14 O OH2 60.7 22.1 30.6 20 W 15 O OH2 47.0 20.0 31.0 22 W 16 O OH2 45.2 25.6 −17.5 30 W 17 O OH2 62.5 28.1 25.7 21 W 18 O OH2 61.8 22.6 28.3 21 W 19 O OH2 62.2 24.1 32.3 23 W 20 O OH2 47.0 24.8 −6.5 19 W 21 O OH2 54.7 21.0 41.0 25 W 22 O OH2 68.1 7.5 30.2 20 W 23 O OH2 54.5 24.0 43.8 27 W 24 O OH2 60.6 1.1 15.7 25 W 25 O OH2 44.8 13.7 20.8 26 W 26 O OH2 42.6 26.0 29.6 18 W 27 O OH2 49.0 28.0 −16.3 22 W 28 O OH2 56.2 27.5 29.9 17 W 29 O OH2 66.8 22.4 23.6 19 W 31 O OH2 56.9 23.4 40.8 23 W 32 O OH2 51.6 22.4 16.1 21 W 33 O OH2 40.9 22.5 22.9 26 W 34 O OH2 46.8 33.3 30.7 24 W 35 O OH2 61.6 18.7 37.3 23 W 36 O OH2 55.8 28.9 27.6 29 W 37 O OH2 54.7 23.0 −5.5 25 W 38 O OH2 52.7 20.6 −8.2 32 W 39 O OH2 51.9 22.9 −10.9 31 W 40 O OH2 60.7 17.2 5.2 31 W 42 O OH2 49.8 41.3 33.4 21 W 43 O OH2 50.5 23.2 42.1 26 W 44 O OH2 48.0 22.0 24.6 27 W 45 O OH2 42.7 26.9 −10.1 20 W 46 O OH2 64.8 2.1 30.0 24 W 47 O OH2 53.0 22.3 42.6 34 W 48 O OH2 52.6 18.9 43.1 39 W 49 O OH2 51.0 −3.7 25.0 30 W 50 O OH2 59.3 −6.0 28.9 19 W 51 O OH2 73.9 14.0 19.0 30 W 52 O OH2 45.8 9.7 32.8 31 W 53 O OH2 72.9 11.1 15.8 27 W 54 O OH2 67.0 26.9 21.1 37 W 55 O OH2 68.1 13.9 12.4 30 W 56 O OH2 73.4 15.5 16.5 26 W 57 O OH2 55.6 33.8 31.2 26 W 58 O OH2 51.3 28.6 14.1 70 W 59 O OH2 47.7 2.2 27.7 33 W 60 O OH2 73.2 16.1 21.6 45 W 61 O OH2 55.3 29.1 39.2 23 W 62 O OH2 61.0 −1.2 28.9 32 W 63 O OH2 38.8 32.9 49.0 33 W 64 O OH2 71.2 23.0 16.9 49 W 65 O OH2 58.9 10.9 7.7 34 W 66 O OH2 54.4 17.2 39.7 32 W 67 O OH2 61.0 11.0 9.1 36 W 68 O OH2 70.7 28.2 11.6 44 W 69 O OH2 64.7 28.6 24.4 30 W 70 O OH2 65.4 30.3 22.7 41 W 71 O OH2 59.3 36.3 29.4 39 W 72 O OH2 60.6 18.2 39.9 32 W 73 O OH2 60.1 6.5 13.0 34 W 74 O OH2 51.3 21.1 45.7 48 W 75 O OH2 40.0 11.6 32.4 40 W 76 O OH2 52.8 33.4 52.8 44 W 77 O OH2 52.5 2.5 40.9 39 W 78 O OH2 58.1 −0.4 39.8 37 W 79 O OH2 60.8 −0.7 26.0 21 W 80 O OH2 69.1 3.8 21.6 34 W 81 O OH2 70.5 14.2 26.9 40 W 82 O OH2 70.2 13.4 24.3 21 W 83 O OH2 49.9 32.6 13.3 40 W 84 O OH2 45.9 35.0 −5.7 36 W 85 O OH2 57.9 6.9 41.6 34 W 86 O OH2 48.7 22.2 15.3 41 W 87 O OH2 60.5 13.9 41.1 34 W 88 O OH2 63.0 32.2 11.0 44 W 89 O OH2 46.0 36.7 −3.6 32 W 90 O OH2 50.0 32.4 22.5 37 W 91 O OH2 45.5 16.0 15.4 35 W 92 O OH2 52.9 27.4 36.4 26 W 93 O OH2 50.8 14.7 41.8 35 W 94 O OH2 42.4 37.5 40.1 28 W 95 O OH2 48.3 33.4 24.6 31 W 96 O OH2 67.3 20.1 22.4 24 W 97 O OH2 56.6 29.9 31.1 24 W 98 O OH2 49.7 1.6 34.4 44 W 99 O OH2 69.1 18.5 10.5 43 W 100 O OH2 41.5 26.3 39.6 31 W 101 O OH2 42.7 40.1 41.6 29 W 102 O OH2 71.2 9.0 14.9 27 W 103 O OH2 70.5 7.2 31.5 28 W 104 O OH2 56.9 12.3 5.1 23 W 105 O OH2 54.7 −4.8 19.2 34 W 106 O OH2 61.4 26.4 28.9 32 W 107 O OH2 55.5 31.2 33.2 33 W 108 O OH2 68.8 9.2 12.9 33 W 109 O OH2 63.8 28.0 27.9 42 W 110 O OH2 47.7 32.1 27.1 27 W 111 O OH2 66.9 10.9 12.9 32 W 112 O OH2 63.4 35.4 23.7 29 W 113 O OH2 61.5 5.0 14.6 44 W 114 O OH2 79.0 22.3 8.1 50 W 115 O OH2 42.9 21.6 −6.0 43 W 116 O OH2 58.9 26.3 −9.4 53 W 117 O OH2 44.7 36.0 −1.4 36 W 118 O OH2 54.9 35.1 13.3 45 W 119 O OH2 50.8 38.6 −5.1 48 W 120 O OH2 51.0 24.9 23.5 28 W 121 O OH2 9999.0 1.0 0.0 0 122 O OH2 54.8 19.2 −7.6 44 W 123 O OH2 43.4 13.4 23.1 32 W 124 O OH2 39.5 25.7 −2.5 53 W 125 O OH2 54.1 16.7 −7.6 37 W 126 O OH2 43.0 11.8 36.0 45 W 127 O OH2 44.6 21.9 18.0 37 W 128 O OH2 71.5 3.8 20.2 39 W 129 O OH2 60.9 5.7 10.2 47 W 130 O OH2 42.1 28.3 −0.0 31 W 131 O OH2 51.8 0.5 33.1 40 W 132 O OH2 67.4 26.8 25.6 35 W 133 O OH2 54.4 1.5 33.7 30 W 134 O OH2 61.1 0.4 31.1 35 W 135 O OH2 52.3 17.4 9.7 26 W 136 O OH2 41.0 19.0 24.7 30 W 137 O OH2 42.5 31.8 51.0 33 W 138 O OH2 61.8 1.1 34.3 48 W 139 O OH2 41.8 15.4 36.3 30 W 140 O OH2 56.5 9.2 41.8 46 W 141 O OH2 9999.0 1.0 0.0 0 142 O OH2 63.2 27.6 6.2 55 W 143 O OH2 64.0 7.0 38.7 32 W 144 O OH2 48.4 2.3 36.7 36 W 145 O OH2 57.6 35.5 19.6 50 W 146 O OH2 9999.0 1.0 0.0 0 147 O OH2 68.2 5.9 19.5 24 W 148 O OH2 49.1 −4.0 30.1 45 W 149 O OH2 46.9 20.3 −8.0 34 W 150 O OH2 55.3 24.3 −12.8 36 W 151 O OH2 60.1 34.3 7.9 60 W 152 O OH2 53.0 −4.2 16.6 47 W 153 O OH2 69.8 19.8 22.5 40 W 154 O OH2 42.1 16.7 39.0 29 W 155 O OH2 58.6 33.7 18.1 47 W 156 O OH2 57.0 28.6 −8.6 33 W 157 O OH2 55.4 27.8 −10.5 34 W 158 O OH2 50.1 17.7 49.6 46 W 159 O OH2 42.4 7.9 22.7 34 W 160 O OH2 55.3 3.8 42.5 43 W 161 O OH2 65.7 13.1 36.1 29 W 162 O OH2 44.2 25.2 −6.6 31 W 163 O OH2 52.8 39.2 32.6 33 W 164 O OH2 57.7 32.8 33.9 60 W 165 O OH2 36.2 27.4 27.3 38 W 166 O OH2 68.3 21.3 8.2 57 W 167 O OH2 66.3 20.1 36.5 45 W 168 O OH2 52.0 40.5 27.1 42 W 169 O OH2 33.3 11.5 −5.7 58 W 170 O OH2 51.0 14.6 −9.1 50 W 171 O OH2 43.1 7.9 25.6 44 W 172 O OH2 62.4 30.9 8.8 60 W 173 O OH2 58.3 31.9 1.4 40 W 174 O OH2 48.0 −3.4 23.9 45 W 175 O OH2 57.7 36.8 14.7 54 W 176 O OH2 58.0 27.3 48.9 41 W 177 O OH2 71.2 21.7 21.3 39 W 178 O OH2 52.4 34.9 37.2 32 W 179 O OH2 57.1 30.7 37.3 41 W 180 O OH2 76.0 4.4 19.9 33 W 181 O OH2 61.3 20.5 41.3 32 W 182 O OH2 48.5 36.8 −3.1 45 W 183 O OH2 55.8 35.4 35.5 52 W 184 O OH2 70.1 −2.3 24.0 57 W 185 O OH2 46.8 0.5 34.2 60 W 186 O OH2 68.5 26.1 19.3 48 W 187 O OH2 34.1 23.2 37.4 45 W 188 O OH2 66.9 4.6 15.1 39 W 189 O OH2 44.0 18.9 16.1 42 W 190 O OH2 44.9 39.6 6.0 70 W 191 O OH2 42.2 7.3 −8.0 55 W 192 O OH2 62.4 6.6 40.9 40 W 193 O OH2 65.4 0.5 32.9 57 W 194 O OH2 58.0 18.2 40.5 55 W 195 O OH2 54.8 6.2 2.5 33 W 196 O OH2 66.1 5.2 39.2 36 W 197 O OH2 35.9 18.6 27.0 45 W 198 O OH2 61.0 19.4 −8.8 52 W 199 O OH2 48.9 26.4 20.0 91 W 200 O OH2 57.7 43.4 28.5 74 W 201 O OH2 41.1 30.1 24.9 45 W 202 O OH2 58.8 22.1 41.9 34 W 203 O OH2 59.5 41.7 27.4 51 W 204 O OH2 42.3 36.8 25.9 36 W 205 O OH2 50.9 22.2 48.6 53 W 206 O OH2 33.3 20.7 −5.9 60 W 207 O OH2 44.1 2.2 11.8 54 W 208 O OH2 62.2 13.4 6.8 44 W 209 O OH2 52.9 2.8 2.4 55 W 210 O OH2 62.8 30.0 29.4 52 W 211 O OH2 38.1 23.0 −0.3 50 W 212 O OH2 62.0 7.6 8.9 48 W 213 O OH2 43.8 5.3 −10.7 60 W 214 O OH2 57.1 16.9 −10.4 56 W 215 O OH2 63.8 25.2 45.5 48 W 216 O OH2 43.2 14.3 14.0 51 W 217 O OH2 37.3 25.4 −1.1 78 W 218 O OH2 63.9 2.2 13.1 49 W 219 O OH2 60.8 32.8 46.9 60 W 220 O OH2 56.9 44.4 11.5 69 W 221 O OH2 39.2 39.8 2.4 48 W 222 O OH2 36.8 8.3 −5.8 49 W 500 X S 57.3 33.0 14.7 80 W 500 X O1 56.8 32.9 13.3 80 W 500 X O2 56.5 34.0 15.4 80 W 500 X O3 57.2 31.7 15.3 79 W 500 X O4 58.7 33.5 14.7 79 W 501 X S 67.0 31.7 10.7 80 W 501 X O1 66.5 30.7 9.7 80 W 501 X O2 67.9 31.0 11.6 80 W 501 X O3 67.6 32.8 10.0 81 W 501 X O4 65.8 32.2 11.5 80 W 800 Z N 50.1 11.3 7.8 36 S 800 Z C 50.7 10.0 7.7 37 S 800 Z N1 49.9 8.9 7.7 36 S 800 Z C3A 48.7 9.5 7.9 38 S 800 Z C7A 48.8 10.9 8.0 37 S 800 Z C1 47.4 8.9 8.0 40 S 800 Z N2 46.2 9.7 8.2 42 S 800 Z C2 46.3 11.2 8.3 42 S 800 Z N3 47.6 11.8 8.2 40 S 800 Z C3 50.8 12.6 7.8 36 S 800 Z N4 45.1 11.9 8.5 45 S 800 Z C4 43.9 11.6 9.2 48 S 800 Z C5 44.2 11.1 10.7 50 S 800 Z O 43.0 10.7 11.3 52 S 800 Z N5 47.2 7.4 8.0 42 S 800 Z C6 46.2 6.5 8.5 42 S 800 Z C7 46.3 7.4 10.9 41 S 800 Z C8 45.7 7.8 12.2 42 S 800 Z C9 44.3 7.6 12.4 43 S 800 Z C10 43.5 7.0 11.3 43 S 800 Z C11 44.1 6.7 10.1 42 S 800 Z C12 45.5 6.9 9.9 42 S

Example 22 Ah₆-ERK2 [Non-Phosphorlylated] (Form 1)-Olomoucine Complex Structure Determination

The crystal structure was solved using molecular replacement using the search models 1ERK and 3ERK and 4ERK from the PDB. Refinement was done using the program CNX.

Theoretical number of reflections 28237 Resolution Limits 30.0-2.00 Å Number of unobserved reflections  891 (3.2%) Number of reflections in working set 25956 (91.9%) Number of reflections in test set 1390 (4.9%) Number of protein residues 346 Number of solvent atoms 219 R-factor 0.222 R-free 0.259 RMSD bond length    0.0061 Å RMSD bond angles 1.126°

The present invention is not to be limited in scope by the specific embodiments described herein. Indeed, various modifications of the invention in addition to those described herein will become apparent to those skilled in the art from the foregoing description and the accompanying figures. Such modifications are intended to fall within the scope of the appended claims.

Patents, patent applications, Genbank Accession Numbers and publications are cited throughout this application, the disclosures of which are incorporated herein by reference in their entireties. 

1. A method for crystallizing a polypeptide comprising placing a non-liganded, non-phosphorylated polypeptide comprising SEQ ID NO:5 at a concentration of about 5 mg/mL to about 25 mg/mL in an aqueous buffered solution comprising 100 mM MES at a pH of from about 5.5 to about 6.7, from about 1% to about 8% polyethylene glycol (PEG) 400 (v/v), and about 2.4 M ammonium sulfate, and crystallizing the non-liganded, non-phosphorylated polypeptide comprising SEQ ID NO:5.
 2. The method of claim 1 wherein the non-liganded, non-phosphorylated polypeptide comprising SEQ ID NO:5 is crystallized by a method selected from the group consisting of hanging-drop vapor diffusion and sitting drop vapor diffusion.
 3. A method for crystallizing a polypeptide comprising placing a non-liganded, diphosphorylated or dithiophosphorylated polypeptide comprising SEQ ID NO:5, wherein Thr190 and Tyr192 of SEQ ID NO:5 are phosphorylated or wherein Thr190 and Tyr192 of SEQ ID NO:5 are thiophosphorylated, at a concentration of about 3 mg/mL to about 25 mg/mL in an aqueous buffered solution comprising 10 mM sodium citrate at a pH of from about 5 to about 6.2 and a concentration of from about 5% to about 30% isopropanol (v/v), and crystallizing the non-liganded, dephosphorylated or dithiophosphorylated polypeptide comprising SEQ ID NO:5.
 4. The method of claim 3 wherein the non-liganded, diphosphorylated or dithiophosphorylated polypeptide comprising SEQ ID NO:5 is crystallized by a method selected from the group consisting of hanging-drop vapor diffusion and sitting drop vapor diffusion.
 5. A method for soaking a ligand into a crystallized polypeptide comprising placing a non-liganded, non-phosphorylated polypeptide comprising SEQ ID NO:5 at a concentration of about 5 mg/mL to about 25 mg/mL in an aqueous buffered solution comprising 100 mM MES at a pH of from about 5.5 to about 6.7, from about 1% to about 8% polyethylene glycol (PEG) 400 (v/v), and about 2.4 M ammonium sulfate, and crystallizing the non-liganded, non-phosphorylated polypeptide comprising SEQ ID NO:5 by hanging drop vapor diffusion method and soaking said crystal in a solution comprising olomoucine, thereby soaking olomoucine into the crystallized non-liganded, non-phosphorylated polypeptide comprising SEQ ID NO:5. 